Scholarly article on topic 'Odor impact of volatiles emitted from marijuana, cocaine, heroin and their surrogate scents'

Odor impact of volatiles emitted from marijuana, cocaine, heroin and their surrogate scents Academic research paper on "Biological sciences"

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Abstract of research paper on Biological sciences, author of scientific article — Somchai Rice, Jacek A. Koziel

Abstract Volatile compounds emitted into headspace from illicit street drugs have been identified, but until now odor impact of these compounds have not been reported. Data in support of identification of these compounds and their odor impact to human nose are presented. In addition, data is reported on odor detection thresholds for canines highlighting differences with human ODTs and needs to address gaps in knowledge. New data presented here include: (1) compound identification, (2) gas chromatography (GC) column retention times, (3) mass spectral data, (4) odor descriptors from 2 databases, (5) human odor detection thresholds from 2 databases, (6) calculated odor activity values, and (7) subsequent ranking of compounds by concentration and ranking of compounds by odor impact (reported as calculated odor activity values). For further interpretation and discussion, see Rice and Koziel [1] and Rice [2].

Academic research paper on topic "Odor impact of volatiles emitted from marijuana, cocaine, heroin and their surrogate scents"

Data Article

Odor impact of volatiles emitted from marijuana, cocaine, heroin and their surrogate scents

Somchai Rice a,b, Jacek A. Koziela,b,n

a Department of Agricultural and Biosystems Engineering, Iowa State University, Ames, ¡A 50011, USA b Interdepartmental Toxicology Graduate Program, Iowa State University, Ames, IA 50011, USA

ARTICLE INFO ABSTRACT

Volatile compounds emitted into headspace from illicit street drugs have been identified, but until now odor impact of these compounds have not been reported. Data in support of identification of these compounds and their odor impact to human nose are presented. In addition, data is reported on odor detection thresholds for canines highlighting differences with human ODTs and needs to address gaps in knowledge. New data presented here include: (1) compound identification, (2) gas chromatography (GC) column retention times, (3) mass spectral data, (4) odor descriptors from 2 databases, (5) human odor detection thresholds from 2 databases, (6) calculated odor activity values, and (7) subsequent ranking of compounds by concentration and ranking of compounds by odor impact (reported as calculated odor activity values). For further interpretation and discussion, see Rice and Koziel [1] and Rice [2].

© 2015 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Specifications table

Subject area Chemistry

More specific sub- Forensics, Analytical Chemistry, Olfactometry

ject area

Type of data Table

DOI of original article: http://dx.doi.Org/10.1016/j.forsciint.2015.08.027 * Corresponding author. E-mail address: koziel@iastate.edu (J.A. Koziel).

http://dx.doi.org/10.1016/j.dib.2015.09.053 2352-3409/© 2015 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Contents lists available at ScienceDirect

Data in Brief

journal homepage: www.elsevier.com/locate/dib

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Article history:

Received 30 September 2015 Accepted 30 September 2015 Available online 5 November 2015

How data was acquired

Data format

Experimental factors

Experimental features

Data source

location Data accessibility

Multidimensional gas chromatography (Agilent 6890), mass spectroscopy (Agilent 5973), olfactometry (MOCON, Round Rock, TX).

Analyzed mass spec using Automatic Mass Spectral Deconvolution and Identification System (AMDIS) (NIST, Gaithersburg, MD)

Volatiles emitted from marijuana, cocaine, and heroin samples were collected on Carboxen/polydimethylsiloxane (PDMS) solid-phase microextraction (SPME) fiber at room temperature, static, for 1 h.

SPME fibers were thermally desorbed in a multidimensional gas chromatography-mass spectrometry-olfactometry (MDGC-MS-O) instrument, allowing for simultaneous chemical and sensory analysis. Surrogate scents for each drug were also analyzed as previously stated, and aromas were compared using calculated odor activity values (OAVs). Department of Agricultural and Biosystems Engineering at Iowa State University, Ames, IA 50011 Data is with this article.

Value of the data

• This data is the most comprehensive summary of volatiles emitted from real and surrogate scents of marijuana (221, 78), cocaine (153,15), and heroin (41,19), respectively, to date.

• This data includes organoleptic percepts from 2 known databases, odor detection thresholds from 2 benchmark databases, significant ions from mass spectral data, and calculated odor activity values (OAVs, if available) for each compound.

• This data shows rank of drug volatiles by concentration in relation to the rank by odor impact (as calculated OAV).

• Odor activity value data can open up new ways of forensic drug analysis.

• Data from previous research on canine odor detection thresholds (ODTs) is reported for further insight, highlighting differences with human ODTs and needs to address gaps in knowledge.

1. Data

1.1. CAS Registry Number

A CAS Registry Number is a unique numeric identifier that corresponds to only one substance. The CAS has no chemical significance, but can be used as a link to more information about a specific chemical substance [3]. CAS number is useful to identify a compound that has multiple synonyms. CAS numbers were used in all data tables in this report.

1.2. Odor Detection Threshold (ODTs)

Published ODT values are not fixed numbers, but are set to represent the lowest concentration that 50% of the population can detect [4]. For the purposes of calculating odor activity values, standardized human ODTs from Devos et al. [5] were used when available. The compilation from Devos et al. contained a total of 2075 ODT values in air for 641 chemical compounds, gathered from 372 references. ODTs were weighted and averaged [5]. If ODT for a compound was not given in Devos et al., the LRI Database [6] was used. LRI database contains 1500 + records on ODT and odor percepts [6]. ODTs for canines were compiled from previous literature. See Rice and Koziel [1] for full discussion on human and canine ODTs. ODTs were used in reporting data in Tables 1-5.

1.3. Column retention time in chromatography

Column retention time (RT, min) is the time between sample introduction via thermal desorption in the gas chromatography (GC) inlet and the analyte peak reaching the mass spectrometer and/or

sniff port at the end of the analytical column. It was not appropriate to use retention indexes (Kovats RI) for identification because: (1) the non-polar and polar columns were connected in series when analyzing in multidimensional GC; (2) use of indices of medium polarity column could lead to large errors for compounds that are affected by one of the columns more than the other. Known retention times of standards previously analyzed on this system were used for compound identification, and indicated by + symbol in Tables 3-5. RTs are also reported in Tables 3-5.

1.4. Aroma descriptors

Aroma descriptors were compiled from Flavornet and The Good Scents Company. Flavornet has aroma descriptors from 738 compounds, compiled from studies using GC-olfactometry [7]. The Good Scents Company is dedicated to providing organoleptic information to the flavor, food and fragrance industry [8]. Aroma descriptors from these 2 databases were used in reporting data in Tables 3-5.

1.5. Sample code

Aromas were characterized by human nose from volatiles emitted into the headspace of illicit marijuana, cocaine, and heroin. Various states of seizure were examined: (1) 50 kg of marijuana in a cloth military style duffel bag (Sample Code A1-A3); (2) 1 g marijuana packaged in a plastic zip-top sandwich bag (Sample Code A4-A5); (3) 1 g old, desiccated marijuana with no packaging (Sample Code A6-A7); (4) plastic zip-top sandwich bag with 1 g marijuana removed (Sample Code B1-B4); (5) 1 g crack cocaine packaged as tear drops (Sample Code D1); (6) 1 g cocaine adulterated with Levamisole (Sample Code D2); (7) 1 kg evidence pack containing cocaine (Sample Code D3); (8) 1 g cocaine in an opened plastic bag (Sample Code D4-D5); (9) 1 g heroin seized in 1997 (Sample Code F1); (10) 1 g heroin seized in 2010 (Sample Code F2). Sigma Pseudo™ Narcotic Scent Marijuana formulation (Fluka, P7309) (Sample Code C1-C3), Sigma Pseudo™ Narcotic Scent Cocaine formulation (Fluka, P2423) (Sample Code E1), and Sigma Pseudo™ Narcotic Scent Heroin formulation (Fluka, P2548) (Sample Code G1) were purchased from Sigma-Aldrich (St. Louis, MO). These sample codes were used in reporting data in Tables 3-5.

1.6. Target mass spec libraries, models, and net % match, peak area counts

AMDIS (NIST, Gaithersburg, MD) software was used for identification of unknown compounds. Six specialty mass spectral libraries were used for compound identification: NISTEPA (1086 compounds in the EPA's 'list of lists'), NISTDRUG (739 compounds in the Canadian AAFS Toxicology Section MS Database Committee and the Association of Official Racing Chemists libraries), NISTFF (991 compounds in the Philip Morris Flavor and fragrance collection), NISTTOX (1213 compounds represented in Finnigan Corporation's Toxicology library), NISTFDA (415 compounds in an FDA collection of mass spectra), and NISTCW (62 compounds relevant to detection of chemical weapons).

A model is the mass-to-charge ratio (m/z) of a deconvoluted peak, and are listed in order of highest to lowest relative abundance. For example, under a 'Models' column heading, 2: 58 88 signifies 2 models with m/z 58 and 88 were used for identification.

Net % Match is the final match quality value (100=perfect match) between the deconvoluted component and the target library spectra. The minimum match value was set at 65 for all analysis of this data.

Peak area counts (PAC) refers to the relative abundance of the analyte, or the area under the chromatographic peak. The mass detector was assumed to have equal response factors for each compound, for the purposes of calculating OAV.

These parameters were used in reporting data in Tables 3-5.

1.7. Odor activity values (OAV)

OAV is defined as the unit less ratio of concentration of a compound in gas phase to the odor detection threshold. For illustrative purposes, the PAC was used for the concentration value of each compound. See Rice and Koziel [1] and Rice [2] for further discussion on OAV. This ratio was used to calculate the OAVs reported in Tables 3-5.

1.8. Ranking definitions

Compounds from each drug were ranked by concentration (highest concentrated = ranked 1) and then by calculated OAV (highest odor impact=ranked 1). In most cases, there was no apparent correlation between chemical concentration and odor impact, i.e., rank 1 by concentration did not usually rank as 1 by OAV. This ranking and sorting was used to report data in Tables 6-8.

2. Experimental design, materials and methods

2.1. Surrogate scent formulations

Sigma Pseudo™ Narcotic Scent Marijuana formulation composition is listed as pyrogenic colloidal silica (1%), cellulose (98.5%), butane-2,3-diol (0.4%), and p-mentha-1,4-diene (0.1%). Sigma Pseudo™ Narcotic Scent Cocaine formulation composition is listed as cellulose (98.9%), pyrogenic colloidal silica (1%), and methyl benzoate (0.1%). Sigma Pseudo™ Narcotic Scent Heroin formulation composition is listed as cellulose (74.1%), o-acetylsalicylic acid (25.2%), acetic acid (0.3%), and pyrogenic colloidal silica (0.3%).

2.2. Methodology

Carboxen/PDMS, 85 ^m Stable-flex, 24 gauge SPME fibers were used (Sigma-Aldrich, St. Louis, MO, USA). Briefly, experimental conditions were as follows: drugs were placed in separate, pre-cleaned and oven-baked 16 ounce mason jars with modified lids. The Carboxen/PDMS SPME fibers were exposed to the headspace and volatiles were passively extracted; equilibration time was the same as extraction time (1 h at ambient temperature). When the extraction step was completed, the SPME fiber was retracted, wrapped in pre-baked aluminum foil, placed in a pre-cleaned mason jar, and transported back to the laboratory in a cooler on ice. In the laboratory, fibers were stored as described above in a 4 °C refrigerator pending placement into the heated injection port of the MDGC-MS-O for thermal desorption and analysis.

MDGC-MS-O analysis was performed on an Agilent 6890 GC, with a restrictor guard column, non-polar capillary column (BP-5, 56 m x 530 ^m inner diameter x 1.00 ^m thickness, SGE, Austin, TX, USA) and polar capillary column (BP-20, 25 m x 530 ^m inner diameter x 1.00 ^m thickness, SGE, Austin, TX, USA) connected in series. Outflow from analytical column was held at 7.0 cc/min. Sample flow was split 3:1 via open split interface to the sniff port and mass spectrometer, respectively, as determined by restrictor column inner diameter. Desorption time was 2 min in splitless mode at 270 °C under flow of helium carrier gas (99.995% purity). Analysis of the same fiber immediately after sample injection, revealed no carry over, with all compounds desorbed in the initial analysis. The oven temperature was programmed as follows: 40 °C for 3.00 min, then increased to 220 °C at a rate of 7.00 °C per min, and held for 11.29 min (40 min total run time). The carrier gas was set at constant pressure at the midpoint (junction point of the non-polar and polar column) at 5.8 psi. Transfer line to the MS was set at 240 °C; transfer line to the sniff port was set at 240 °C with humidified air set at 8.00 psi. MS heated zones were 150 °C for the quadrupole and 230 °C for the source. Mass spectrometer parameters were electron impact (EI), electron energy set to 70 eV, with acquisition range m/z 33-280.

The instrument was tuned daily and analysis of column blanks did not show any contaminating compounds. Analysis of blank trip fiber (an unloaded SPME fiber taken to the site and back, stored with fibers to be analyzed) at the end of each sampling run did not demonstrate contaminating compounds. VOCs were identified tentatively using the Automatic Mass Spectral Deconvolution and Identification System (AMDIS) (National Institute of Standards and Technology, Gaithersburg, MD) and six specialty mass spectral libraries provided derived from the NIST05/EPA/NIH mass spectral database. Known retention times of standards previously analyzed on this system were used for identification. Chemical standards available in house were analyzed to match retention times and mass spectra of unknown compounds. Select reference standards were used for identification, purchased from Sigma-Aldrich (St. Louis, MO, USA). These standards are indicated with '+' in Tables 3-5. Each sample (as outlined in Section 1.5) was collected on a single SPME fiber, each fiber sample was analyzed by one panelist. The same panelist analyzed all samples with volatiles from each drug and surrogate scent formulation.

Table 1

Comparison of odor detection thresholds and odor activity values between canines (based on Passe and Walker [9]) and humans (based on Devos et al. [5]).

Source reference in [9]

Methods

Compound

Canine ODT [9] (ppm)

Human ODT [5] (ppm)

ODTC: ODTh

Canine OAV of 1 ppm

Human OAV of 1 ppm

OAVc: OAVH

Neuhaus [10]

Dogs chose from 3 odor ports. Pushing a box behind the correct port uncovered sugar for reward.

Acetic acid Propanoic acid

Butyric acid Pentanoic acid Hexanoic acid Octanoic acid

64-19-7 79-09-4

107-92-6 109-52-4 142-62-1 124-07-2

4.99E-11 3.09E-11

1.46E-12 5.36E-12 7.67E-12 1.20E-11

1.45E-01 3.55E-02

3.89E-03 4.79E-03 1.26E-02 3.98E-03

3.44E-10 8.70E-10

3.76E-10 1.12E-09 6.09E-10 3.01E-09

2.00E +10 3.24E +10

6.84E +11 1.87E+11 1.30E+11 8.34E +10

6.90E + 00 2.82E + 01

2.57E + 02 2.09E + 02 7.94E + 01 2.51E + 02

2.90E + 09 1.15E + 09

2.66E + 09 8.94E + 08 1.64E + 09 3.32E + 08

Ashton, Eayrs and Moulton [11]

Crucibles containing odorous solutions was placed on the floor. Dog alerted by sitting when odor was present.

Formic acid Acetic acid Propanoic acid

Butyric acid Pentanoic acid Hexanoic acid Heptanoic acid

Octanoic acid

64-18-6 64-19-7 79-09-4

107-92-6 109-52-4 142-62-1 111-14-8

124-07-2

1.30E+03 1.73E + 02 1.78E + 01

3.67E + 00 5.24E + 01 3.20E + 01 1.76E + 01

8.11E + 00

2.82E + 01

1.45E-01

3.55E-02

3.89E-03 4.79E-03 1.26E-02 2.75E-02

3.98E-03

4.60E + 01 1.19E + 03 5.01E + 02

9.44E + 02 1.09E + 04 2.54E + 03 6.39E + 02

7.71E-04 5.77E-03 5.63E-02

2.72E-01 1.91E-02 3.13E-02 5.69E-02

2.04E + 03 1.23E-01

3.55E-02 6.90E + 00 2.82E + 01

2.57E+02 2.09E + 02 7.94E + 01 3.64E + 01

2.51E+02

2.17E-02 8.37E-04 2.00E-03

1.06E-03 9.14E-05 3.94E-04 1.57E-03

4.91E-04

Moulton, Ashton, and Eayrs [12]

Crucibles containing odorous solutions was placed on the floor. Dog alerted by sitting when odor was present.

Formic acid Acetic acid Propanoic acid

Butyric acid Pentanoic acid Hexanoic acid Heptanoic acid

Octanoic acid

Isobutyric

64-18-6 64-19-7 79-09-4

107-92-6 109-52-4 142-62-1 111-14-8

124-07-2 79-31-2

1.96E-02 5.73E-04 1.23E-05

4.95E-07 1.55E-05 3.13E-06 5.55E-07

1.12E-07 5.56E-07

2.82E + 01

1.45E-01

3.55E-02

3.89E-03 4.79E-03 1.26E-02 2.75E-02

3.98E-03 1.95E-02

6.96E-04 3.95E-03 3.46E-04

1.27E-04 3.23E-03 2.48E-04 2.02E-05

2.81E-05 2.85E-05

5.09E + 01 1.74E + 03 8.13E+04

2.02E + 06 6.47E + 04 3.20E + 05 1.80E + 06

8.93E + 06 1.80E + 06

3.55E-02 6.90E + 00 2.82E + 01

2.57E+02 2.09E + 02 7.94E + 01 3.64E + 01

2.51E+02 5.13E + 01

1.44E + 03 2.53E + 02 2.89E + 03

7.85E+03 3.10E + 02 4.03E + 03 4.95E + 04

3.56E + 04 3.51E+04

Source reference in [9]

Methods

Compound

Canine ODT Human ODT ODTC: [9] (ppm) [5] (ppm) ODTh

Canine OAV Human OAV OAVC: of 1 ppm of 1 ppm OAVH

Moulton and Marshal [13] Trial was initiated by manipulating a treadle, dogs chose from 3 odor ports. Alert was placing nose in correct odorant for 5 seconds. a-ionone 127-41-3 4.02E-13 5.75E-05 6.99E-09 2.49E + 12 1.74E + 04 1.43E+08

Marshall, Blumer and Moulton [14] Same test apparatus as Moulton and Marshal (1976). 1 sample port, alert was keeping nose in port for 5 sec. Pentanoic acid 109-52-4 1.51E-07 4.79E-03 3.15E-05 6.62E + 06 2.09E + 02 3.17E+04

Krestel, Passe, Smith and Jonsson [15] Conditioned suppression using odor ports. Amyl acetate 628-63-7 1.93E-07 3.09E-02 6.23E-06 5.19E+06 3.24E + 01 1.60E + 05

REF=reference; ODT=odor detection threshold; OAV=odor activity value; ODTC^canine odor detection threshold; ODTH=human odor detection threshold; OAVC=odor activity value for canines; OAVH = odor activity value for humans. All gas phase calculations assumed 1 atm at 25 °C.

Table 2

Comparison of ODT and OAV in canines vs. humans in two recent field studies.

REF Method Mixture Compound CAS

Lorenzo, Wan, Harper, Hsu, Chow, Rose, Furton [16]

Williams and Johnston [17]

Scent solution was Insosafrole 120-58-1

spiked onto filter Phorone 504-20-1

paper, placed in a Camphor 76-22-2

metal box with Piperonal 120-57-0

holes drilled on Safrol 94-59-7

top. Benzaldehyde 100-52-7

Acetic acid 64-19-7

1 -phenyl-2-propanol 100-86-7

Acetophenone 98-86-2

1:1 MD-P2P 4676-39-5

Piperonal 120-57-0

3:1 MD-P2P 4676-39-5

Piperonal 120-57-0

5:1 MD-P2P 4676-39-5

Piperonal 120-57-0

10:1 MD-P2P 4676-39-5

Piperonal 120-57-0

5:1 MD-P2P 4676-39-5

Piperonal 120-57-0

MDMA NA

MD-P2P 4676-39-5

Piperonal 120-57-0

Methamphetamine 537-46-2

Pharm Grade

Unknown Methamphetamine NA

mixture Street Sample

Cotton balls were Ally] sulfide 592-88-1

spiked with target Cumene 98-82-8

odor and placed in dimethyl thiazole 541-58-2

a canA. a-pinene 80-56-8

benzaldehyde 100-52-7

Cone. % of Canine Human ODTc: Canine Human OAVc: tested canines ODT ODT ODTH OAV of OAV of OAVH (ppm) alerted (ppm) (ppm) 1 ppm 1 ppm

6.76E + 02 0

6.27E + 02 4 6.27E + 02 1.60E-03

6.43E + 02 0 5.13E-02 1.95E + 01

6.52E + 02 17 6.52E + 02 4.79E-03 1.36E + 05 1.53E-03 2.09E + 02

6.61 E +02 0 9.55E-03 1.05E + 02

9.63E + 02 9 9.63E + 02 4.17E-02 2.31E + 04 1.04E-03 2.40E + 01

1.71E + 03 0 1.45E-01 6.90E + 00

6.35E + 02 9 6.35E + 02 1.58E-03

8.37E + 02 0 3.63E-01 2.75E + 00

5.49E + 01 0

6.52E + 01 0 4.79E-03 2.09E + 02

1.65E + 02 0

6.52E + 01 0 4.79E-03 2.09E + 02

2.75E + 02 0

6.52E + 01 0 4.79E-03 2.09E + 02

5.49E + 02 0

6.52E + 01 0 4.79E-03 2.09E + 02

1.37E + 03 0

6.52E + 01 0 4.79E-03 2.09E + 02

5.07E + 00 0

5.49E + 02 0

6.52E + 03 83 4.79E-03 2.09E + 02

3.28E + 05 0

6.01 E +05 >80% 6.01 E +05 1.66E-06

5.68E + 05 >80% 5.68E + 05 2.40E-02 2.37E + 07 1.76E-06 4.17E + 01 4.22E-08

7.39E + 05 >80% 7.39E + 05 1.35E-06

4.99E + 05 >80% 4.99E + 05 6.92E-01 7.21E + 05 2.00E-06 1.45E + 00 1.39E-06

7.80E + 05 >80% 7.80E + 05 3.00E-03 2.60E + 08 1.28E-06 3.33E + 02 3.85E-09

REF Method Mixture Compound CAS Conc. % of Canine Human ODTC: Canine Human OAVC:

ratio tested canines ODT ODT ODTh OAV of OAV of OAVH

(ppm) alerted (ppm) (ppm) 1 ppm 1 ppm

Menthol 89-78-1 4.51E + 05 > 80% 4.51E + 05 4.17E-02 1.08E+07 2.22E-06 2.40E + 01 9.24E-08

Cyclohexanone 108-91-1 7.65E + 05 > 80% 7.65E + 05 7.08E-01 1.08E+06 1.31E-06 1.41E + 00 9.25E-07

Eucalyptol 470-82-6 4.74E + 05 > 80% 4.74E + 05 1.62E-02 2.93E + 07 2.11E-06 6.17E+01 3.42E-08

Pentanethiol 110-66-7 6.39E + 05 > 80% 6.39E + 05 1.20E-04 5.31E + 09 1.57E-06 8.32E + 03 1.88E-10

Toluene 108-88-3 7.48E + 05 > 80% 7.48E + 05 1.55E + 00 4.83E + 05 1.34E-06 6.45E-01 2.07E-06

REF=reference; MD-P2P=3,4-methylenedioxyphenyl-2-propanone; Mixture ratio=ratio of MD-P2P to Piperonal; ODT=odor detection threshold; OAV=odor activity value; ODTc=canine odor detection threshold; ODTH=human odor detection threshold; OAVc=odor activity value for canines; OAVH=odor activity value for humans. AVolume of can was not specified. In this table the can dimensions were assumed to be a cylinder of radius 5.08 cm, 4.62 cm height, displaced volume of cotton balls was not accounted for. All gas phase calculations assumed 1 atm at 25 °C.

Table 3

Summary of VOCs emitted from all illicit marijuana samples (sample code A and B in Section 1.5) and Sigma Pseudo™ Narcotic Scent Marijuana formulation (sample code C in Section 1.5) and sampled over 1 h at room temperature. Sigma Pseudo™ Narcotic Scent Marijuana formulation is indicated by underlined fonts.

Compound CAS RT Published descriptors Published ODT (ppm) Sample Models Net % PAC OAV

(min) --- code match

Flavornet TGSC [8] LRI and Devos et

[7] Odor [6] al. [5]

Ethylene oxide

75-21-8

8.51E+02

+ 2-nitropropane

2,4-dimethylpentane Isobutane

108-08-7 75-28-5

1.20 1.22

7.24E+00

8.71E+01 1.00E+01

+Acetaldehyde

75-07-0

Pungent, Ether

Pungent, Ethereal, Aldehy- 1.50E-02 1.86E-01 dic, Fruity

Trichloromonofluoromethane

75-69-4

A 1 2: 44 45 66 1.51E+06 1.77E+03

A 3 66 2.12E+06 2.49E+03

A 4 65 3.37E+06 3.96E+03

A 7 2: 43 42 89 8.62E+03 1.01E+01

B 1 2: 44 43 66 3.75E+06 4.40E+03

B 4 4: 44 45 129 43 66 1.86E+06 2.18E+03

C 1 3: 44 45 46 66 1.35E+06 1.59E+03

C 2 2: 44 43 85 2.14E+05 2.51E+02

C 3 4: 44 46 43 131 67 1.36E+06 1.60E+03

A 5 2: 41 43 75 6.30E+03 8.69E+02

A 6 4: 43 39 56 42 83 4.16E+04 5.74E+03

A 7 2: 57 43 66 8.15E+03 9.36E+01

A 1 84 2.20E+07 2.20E+06

A 2 13: 43 41 57 72 39 55 56 38 84 2.02E+07 2.02E+06

40 73 62 66 65

A 3 11: 43 42 41 57 72 40 53 51 38 85 1.47E+07 1.47E+06

A 4 5: 57 42 43 41 39 67 2.03E+04 2.03E+03

A 5 10: 43 42 41 39 72 55 50 73 84 7.18E+06 7.18E+05

A 6 4: 43 39 56 42 88 4.16E+04 4.16E+03

A 7 10: 43 42 41 57 39 72 55 56 85 2.94E+06 2.94E+05

B 1 14: 43 42 41 57 72 39 56 55 85 2.20E+06 2.20E+05

71 50 70 53 38 37

B 2 7: 42 41 72 53 55 56 38 84 7.00E+05 7.00E+04

B 3 4: 43 42 41 39 88 2.49E+04 2.49E+03

B 4 4: 42 43 57 72 81 6.45E+04 6.45E+03

A 4 2: 44 42 91 3.10E+04 1.67E+05

A 6 2: 43 44 90 2.69E+04 1.44E+05

A 7 2: 43 42 88 8.62E+03 4.63E+04

B 2 89 6.11E+03 3.28E+04

B 3 96 2.85E+04 1.53E+05

B 4 2: 44 43 96 8.88E+04 4.77E+05

C 2 2: 43 44 95 2.95E+04 1.58E+05

C 3 2: 43 41 96 6.95E+04 3.73E+05

B 1 2: 103 101 75 4.34E+03

B 4 2: 101 103 81 1.72E+04

Compound

RT Published descriptors (min) -

Flavornet TGSC [8]

2,3-dimethylbutane Ethylenimine

79-29-8

151-56-4

+ Ethyl ether Ketene

60-29-7 463-51-4

1.31 1.31

Ethereal

Isoprene

(E)-1,3-Pentadiene + 1,3-Pentadiene Hexane

2004-70-8

504-60-9

110-54-3

1.34 1.34

1.34 Alkane

4-methyldecane

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

2.19E+01

A 6 3: 43 71 42 73 1.06E+04

B 2 66 5.01E+03

B 3 4: 43 42 41 39 71 2.49E+04

A 5 1: 41 70 5.22E+04

A 6 3: 43 42 39 81 2.30E+04

B 2 81 5.01E+03

B 3 4: 43 42 41 39 83 2.49E+04

B 2 1: 59 86 2.37E+04

A 4 80 3.54E+03

A 7 3: 41 42 59 74 3.81E+04

B 1 3: 42 41 55 72 1.04E+05

C 2 2: 41 42 73 3.11E+03

A 4 3: 39 53 51 85 3.34E+04

A 5 1: 67 71 1.73E+04

A 7 93 3.12E+04

B 1 3: 67 53 65 69 2.08E+04

B 3 77 4.59E+03

B 4 5: 67 51 41 53 66 95 7.61 E+04

C 3 3: 67 39 53 81 1.42E+04

B 4 94 2.13E+04

B 4 94 2.13E+04

A 1 7: 41 76 57 56 86 43 39 69 1.33E+05 6.09E+03

A 2 4 : 62 56 42 86 66 2.53E+04 1.16E+03

A 3 2: 56 41 88 8.55E+04 3.91E+03

A 4 5: 57 42 43 41 39 78 2.03E+04 9.27E+02

A 5 2: 41 57 75 1.84E+04 8.43E+02

A 6 4: 76 42 56 43 74 1.57E+05 7.18E+03

A 7 1: 86 86 5.53E+04 2.53E+03

B 1 2: 57 56 79 3.71E+04 1.69E+03

B 2 2: 43 57 74 3.37E+04 1.54E+03

B 3 67 2.96E+04 1.35E+03

B 4 81 1.82E+04 8.32E+02

A 1 12: 43 42 71 41 57 39 70 55 56 66 2.55E+06

86 38 69

A 2 13: 43 71 42 41 57 70 39 56 86 66 2.66E+06

85 62 54 63

A 3 17: 43 42 41 70 86 56 50 40 57 65 4.43E+06

38 65 63 51 69 37 85 67

A 4 75 1.66E+04

A 5 66 1.35E+06

10: 39 57 55 41 86 53 69 38

2-methylpentane

3,4,5-trimethyl-1-hexene

+y-butyrolactone

Acrylic acid 2,3,4-trimethylpentane

3-methylpentane

96-48-0

79-10-7 565-75-3

96-14-0

1.40 Caramel, Sweet

1.40 1.40

Creamy, Oily, Fatty, Caramel

2.95E-01 2.95E-01

2-methylaziridine

A 7 65 6.20E+05

B 1 10: 43 42 41 56 57 39 85 86 65 8.52E+05

A 1 12: 43 42 71 41 57 39 70 55 56 98 2.55E+06

86 38 69

A 2 13: 43 71 42 41 57 70 39 56 86 98 2.66E+06

85 62 54 63

A 3 3: 67 87 85 98 4.89E+06

A 4 2: 43 41 80 1.89E+04

A 7 12: 42 41 55 39 69 72 70 86 97 6.18E+05

56 40 65 50

B 1 10: 43 42 41 56 57 39 85 86 98 8.52E+05

B 2 6: 43 42 41 70 57 86 96 2.39E+05

B 4 4: 43 57 71 70 85 3.50E+04

A 1 12: 43 42 71 41 57 39 70 55 56 68 2.55E+06

86 38 69

A 2 13: 43 71 42 41 57 70 39 56 86 68 2.66E+06

85 62 54 63

A 3 3: 67 87 85 68 4.89E+06

A 5 8: 43 71 42 41 57 50 56 86 68 1.54E+06

A 7 67 6.20E+05

B 1 1: 70 68 2.04E+05

C 1 7: 85 99 71 110 98 68 39 67 2.17E+05

A 7 12: 42 41 55 39 69 72 70 86 71 4.33E+05

56 40 65 50

B 1 3: 72 55 58 65 2.17E+04

A 4 75 1.52E+04

A 7 9: 43 70 41 55 57 53 56 54 50 77 2.03E+05

A 1 5: 57 56 41 58 71 98 4.98E+05

A 2 8: 57 56 41 71 39 58 54 85 99 5.18E+05

A 3 98 6.94E+05

A 4 87 2.06E+05

A 6 2: 57 39 70 3.72E+04

A 7 97 1.22E+05

B 1 6: 57 41 56 58 55 51 95 2.92E+05

B 2 1: 57 86 6.05E+04

B 4 2: 57 56 91 5.56E+04

A 1 5: 57 56 41 58 71 86 4.98E+05

A 2 8: 57 56 41 71 39 58 54 85 80 5.18E+05

A 3 81 6.94E+05

A 4 3: 56 41 57 77 1.54E+04

A 5 5: 57 56 55 58 86 81 4.24E+05

A 7 5: 57 56 41 53 39 81 1.67E+05

B 1 6: 57 41 56 58 55 51 80 2.28E+05

B 2 1: 57 78 6.05E+04

Compound

Published descriptors

Published ODT (ppm)

Flavornet

TGSC [8]

LRI and Odor [6]

Devos et al. [5]

Sample Models Net % PAC OAV

code match

B 4 2: 57 56 80 5.56E+04

A 3 80 1.20E+04

A 4 81 5.01E+04

A 6 2: 57 39 80 1.03E+05

A 7 85 1.22E+05

B 1 2: 57 56 79 7.68E+03

B 2 2: 56 57 79 7.77E+03

B 4 2: 56 57 78 1.20E+03

B 2 8: 61 63 62 97 100 35 47 37 74 1.69E+05

B 1 4: 60 62 55 86 100 5.02E+05 2.63E+04

B 2 6: 96 98 59 62 60 47 91 1.71E+05 8.96E+03

B 2 2: 39 68 80 9.70E+03 2.16E+00

B 4 1: 68 68 4.04E+04 8.99E+00

B 2 99 3.57E+05 1.01E+04

A 2 3: 47 39 35 66 5.52E+04 2.47E+07

A 7 5: 46 45 47 61 35 94 9.43E+04 4.21E+07

A 4 4: 76 39 86 59 82 6.35E+04 6.65E+05

A 5 2: 44 39 84 7.99E+04 8.36E+05

A 4 2: 57 86 74 9.06E+04 2.86E+05

A 6 67 3.85E+04 1.22E+05

B 3 2: 57 86 66 2.69E+04 8.50E+04

A 1 79 3.90E+05 1.91E+03

A 2 2: 43 58 78 5.36E+05 2.62E+03

A 4 2: 43 42 83 1.85E+04 9.04E+01

A 6 83 2.61E+06 1.28E+04

A 7 5: 41 59 44 37 60 84 1.88E+06 9.21E+03

B 1 7: 43 58 42 39 37 44 60 83 2.99E+06 1.47E+04

B 2 77 1.35E+05 6.62E+02

B 3 6: 43 58 42 39 38 36 84 1.96E+06 9.59E+03

B 4 87 4.62E+04 2.26E+02

C 1 69 4.25E+04 2.08E+02

C 2 2: 43 42 67, 6.65E+04 3.26E+02

C 3 3: 43 58 42 68 7.06E+04 3.46E+02

A 6 1: 58 66 3.41E+04

A 1 2: 58 42 76 9.76E+04 3.63E+06

A 6 76 1.57E+04 5.85E+05

A 7 76 3.30E+04 1.23E+06

B 1 2: 57 58 75 7.59E+04 2.82E+06

B 2 1: 58 73 4.63E+04 1.72E+06

Isocyanatomethane

Cyanogen chloride 1,2-dichloro-, (Z)-ethene

+ Furan

1,1-dichloro ethene + Dimethylsulfide

Carbon disulfide + 3-pentanone

+ Butane

624-83-9

506-77-4 156-59-2

110-00-9

75-35-4 75-18-3

75-15-0 96-22-0

Hordenine +Propanal

539-15-1 123-38-6

1.47 1.47

1.91E+01

Ethereal

4.50E+03

1.51 Cabbage, Sulfur, Gasoline

1.53 Ether

3.55E+01

Sulfury, Onion, Sweet corn, Vegetable, Cabbage, Tomato, Green, Radish Sulfur, Cabbage, Vegetable

Ethereal, Acetone

9.55E-02 3.16E-01

2.04E+02

1.59 Solvent, Pungent

Earthy, Alcohol, Wine, Whiskey, Cocoa, Nutty

1.00E-02 2.69E-02

1-Propanamine, 3-dibenzo[b,e] 1447-71-8 1.61

thiepin-ll(6H)-ylidene-N,N-dimethyl-, S-oxide

+Acetone

2-methyl-2-propanamine

+Acetic anhydride

67-64-1 1.66 Solvent

75-64-9 1.67

108-24-7 1.70 Sharp, Vinegar

Isobutyraldehyde

78-84-2

1.76 Pungent, Spicy Malt, Green

1.45Е+01

5.89Е-01

В 3 2: 58 57 77 5.57Е+04 2.07Е+06

в 4 1: 58 83 1.04Е+05 3.88Е+06

А 1 2: 58 42 75 1.50Е+05

А 2 1: 58 73 7.42Е+04

А 6 5: 58 38 59 52 36 71 3.95Е+05

А 7 65 З.ЗЗЕ+04

В 1 2: 57 58 68 7.59Е+04

В 2 1: 58 70 4.63Е+04

В 3 71 1.40Е+04

В 4 1: 58 68 1.24Е+05

А 1 4: 43 58 42 37 97 5.84Е+05 4.04Е+04

А 2 2: 43 58 96 5.36Е+05 3.71Е+04

А 3 2: 43 58 81 4.96Е+04 3.43Е+03

А 4 98 8.97Е+05 6.20Е+04

А 6 7: 43 58 42 39 57 38 44 99 2.71Е+06 1.88Е+05

А 7 10: 43 58 42 39 41 38 37 44 36 59 99 4.98Е+06 3.45Е+05

В 1 7: 43 58 42 39 37 44 60 99 2.99Е+06 2.07Е+05

В 2 93 1.35Е+05 9.35Е+03

В 3 6: 43 58 42 39 38 36 99 1.96Е+06 1.35Е+05

В 4 10: 43 58 59 42 41 39 38 37 36 45 99 2.96Е+06 2.05Е+05

С 1 87 4.25Е+04 2.94Е+03

С 2 2: 43 42 90 6.65Е+04 4.60Е+03

С 3 3: 43 58 42 88 7.06Е+04 4.88Е+03

А 2 1: 58 89 7.42Е+04

А 6 3: 60 53 36 79 9.02Е+04

В 1 3: 42 41 55 76 9.02Е+04

£ 3 2: 58 42 70 3.20Е+04

А 1 1: 43 66 9.90Е+03 1.68Е + 04

А 2 1: 43 72 2.31Е+05 3.93Е+05

А 3 66 1.47Е+04 2.50Е+04

А 4 2: 43 41 81 3.73Е+04 6.33Е+04

А 5 5: 43 42 39 41 37 80 4.76Е+05 8.09Е+05

А 6 65 2.59Е+03 4.40Е+03

А 7 2: 43 85 77 5.45Е+04 9.26Е+04

В 4 2: 42 43 79 8.59Е+04 1.46Е+05

С 3 2: 43 41 70 3.38Е+04 5.74Е+04

А 1 78 2.20Е+07 5.40Е+08

А 2 13: 43 41 57 72 39 55 56 38 40 73 62 66 65 78 2.02Е+07 4.96Е+08

А 3 3: 53 73 61 80 1.63Е+06 3.99Е+07

А 6 73 6.15Е+03 1.51Е+05

А 7 88 1.52Е+04 3.73Е+05

В 1 93 3.08Е+04 7.55Е+05

В 2 7: 42 41 72 53 55 56 38 77 7.00Е+05 1.72Е+07

В 3 85 7.70Е+03 1.89Е+05

В 4 4: 42 43 57 72 75 6.45Е+04 1.58Е+06

Compound CAS RT Published descriptors

(min) -

Flavornet TGSC [8]

+ Methyl acetate 79-20-9 1.77 Ethereal

Cyclohexene Methacrolein + Butyraldehyde

110-83-8 78-85-3 123-72-8

2.02 2.14

2.16 Pungent, Green

Wild hyacinth foliage Pungent, Cocoa, Musty, Green, Malty, Bread

+ 2-butenal

4170-30-3

Flower

methylhydrazine Diazomethane

60-34-4 334-88-3

+ Isopropyl alcohol

67-63-0

Alcohol, Musty, Woody

+ Formic acid

Nitrogen dioxide + Ethanol

10102-44-0 2.34

64-17-5 2.34 Sweet Alcoholic

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

3.63E-01

1.35E-01

1.02E+01

2.82E+01

2.88E+01

A 1 81 2.05E+04

A 4 1: 43 97 2.81E+05

A 6 7: 43 74 59 42 45 72 44 94 1.54E+06

B 3 5: 43 41 59 73 75 99 4.56E+05

B 4 4: 43 74 42 59 95 1.24E+05

A 7 2: 67 82 70 2.95E+04 8.12E+04

A 7 87 3.42E+04

A 6 72 4.12E+04

B 1 3: 41 44 72 73 1.92E+04

B 3 89 2.08E+04

B 4 91 2.41E+04

A 7 79 3.42E+04 2.54E+05

A 4 1: 43 68 3.13E+05 4.03E+04

A 6 79 1.13E+04 1.46E+03

A 7 1: 43 79 2.25E+04 2.90E+03

B 1 1: 43 76 1.16E+05 1.49E+04

B 3 3: 72 43 127 75 3.07E+04 3.96E+03

C 1 2: 43 72 79 1.06E+04 1.37E+03

A 3 79 2.05E+04

A 7 3: 41 42 59 71 3.00E+04

B 3 2: 40 42 66 1.01E+05

A 1 3: 45 43 41 77 1.50E+05 1.46E+04

A 3 2: 45 42 68 5.38E+04 5.26E+03

A 6 3: 45 44 72 75 1.43E+05 1.40E+04

B 3 68 7.49E+04 7.32E+03

C 1 4: 44 90 38 37 70 6.13E+05 5.99E+04

C 2 15: 45 57 44 47 46 42 72 56 65 8.30E+06 8.12E+05

73 39 60 89 71 38 74

C 3 1: 45 65 1.24E+04 1.21E+03

A 1 3: 46 42 45 69 1.38E+05 4.91 E+03

A 2 1: 46 79 6.39E+04 2.27E+03

A 3 79 4.06E+04 1.44E+03

A 7 6: 45 46 39 42 41 47 67 4.35E+05 1.55E+04

B 1 4: 46 45 39 42 67 1.45E+05 5.14E+03

B 2 2: 45 46 77 4.31E+04 1.53E+03

A 1 1: 46 76 2.63E+04 1.41E+05

A 2 1: 46 76 4.35E+04 2.34E+05

A 1 95 1.29E+05 4.47E+03

A 2 94 1.20E+05 4.15E+03

A 3 95 7.50E+04 2.60E+03

+ Methylene chloride 75-09-2 2.42

Amitrole Allyl alcohol + Methylbutanal

Allyl alcohol Acetonitrile

61-82-5

107-18-6

590-86-3

107-18-6 75-05-8

2.44 2.75 2.75

2.75 3.28

Pungent, Mustard Malt Ethereal, Aldehydic, Cho-

colate, Peach, Fatty Pungent, Mustard

Chloroform

67-66-3

Propyl formate Hydrazine

110-74-7 302-01-2

Sweet, Ethereal, Green, Rum, Fruity, Berry

3-pentanol

Herbal

+ l,l-dimethyl-hydrazine 57-14-7

2.82Е+01

2.69Е-01 l.OOE+OO 2.24E-03

9.77E+01

3.39E+00 3.00E+00

A 6 72 1.69Е+05 5.86Е+03

A 7 6: 45 46 39 42 41 47 99 3.01Е+05 1.04Е + 04

В 1 4: 46 45 39 42 84 9.90Е+04 3.43Е+03

В 2 2: 45 46 78 4.31Е+04 1.49Е + 03

В 3 4: 43 207 42 46 79 5.88Е+04 2.04Е+03

В 4 92 5.54Е+04 1.92Е+03

А 1 2: 86 39 94 1.76Е+05 6.23Е+03

А 2 3: 51 48 47 97 2.98Е+05 1.06Е+04

А 4 5: 84 51 88 42 50 97 3.88Е+05 1.38Е+04

А 5 2: 47 49 98 2.81Е+05 9.98Е+03

А 6 92 2.13Е+04 7.56Е+02

А 7 5: 84 39 86 88 47 95 7.08Е+04 2.51Е+03

В 3 91 1.67Е+04 5.92Е+02

В 4 7: 84 49 88 51 47 83 48 97 1.62Е+05 5.74Е+03

В 4 1: 84 67 4.85Е+04

А 6 71 1.94Е+04 7.19Е+04

В 3 68 2.92Е+04 1.30Е+07

В 3 75 2.92Е+04 1.08Е+05

В 1 96 1.18Е+05 1.20Е+03

В 2 96 9.20Е+04 9.42Е+02

А 1 2: 85 83 78 3.97Е+04

А 2 76 1.45Е+04

А 4 79 1.70Е+04

А 5 84 2.62Е+04

А 6 86 2.07Е+04

В 4 2: 83 47 79 7.69Е+04

А 7 1: 42 72 1.56Е+05 4.59Е+04

А 1 1: 33 77 2.35Е+03 7.85Е+02

А 2 1: 33 77 1.56Е+03 5.21Е+02

А 3 1: 33 77 9.74Е+02 3.25Е+02

А 7 3: 33 45 37 77 4.44Е+03 1.48Е+03

В 1 1: 33 77 3.54Е+03 1.18Е+03

В 4 1: 33 76 8.26Е+02 2.75Е+02

А 1 69 1.14Е+05 2.43Е+05

А 2 3: 60 59 45 68 1.06Е+05 2.27Е+05

А 3 67 6.67Е+04 1.43Е+05

А 7 71 1.21Е+05 2.58Е+05

В 1 70 1.01Е+05 2.17Е+05

В 3 3: 59 60 53 77 7.79Е+05 1.67Е+06

В 4 9: 59 42 60 41 57 39 58 40 36 75 2.14Е+06 4.58Е+06

А 1 1: 42 76 6.10Е+04

А 2 3: 60 59 45 80 1.06Е+05

А 3 1: 42 76 1.59Е+05

А 7 83 1.41Е+05

В 1 2: 59 45 77 6.29Е+04

В 3 3: 59 60 33 80 1.87Е+05

Compound

RT Published descriptors

(min) -

Flavornet TGSC [8]

Ethylenediamine

107-15-3

tert-butanol

75-65-0

Camphor

Methyl formate

107-31-3

Fruity, Plum

Propylamine

Tetrahydrofurfuryl acetate +Phenylethyl alcohol

+Toluene

+Pentanal

+Hexanal

107-10-8 637-64-9 60-12-8

108-88-3

3.94 4.07

Ammoniacal

Sweet, Fruity, Brown, Rum, Ether, Caramel

5.06 Honey, Floral Spice, Rose,

5.07 Paint Sweet

5.97 Almond, Fermented Malt, Pungent 5.99 Grass, Tal- Green low. Fat

Glutaraldehyde 111-30-8 6.02

+ l-butanol 71-36-3 6.09 Medicine, Fermented

Published ODT(ppm)

LRI and Devos et Odor [6] al. [5]

Sample code

Models

Net % PAC match

B 4 9: 59 42 60 41 57 39 58 40 36 80 6.00E+05

A 1 79 7.94E+04

A 2 75 8.76E+04

A 3 3: 42 60 59 71 2.81E+04

A 7 75 1.41E+05

B 1 75 1.01E+05

B 3 3: 59 60 53 71 4.76E+05

B 4 7: 41 38 60 61 33 44 58 79 5.13E+05

A 2 70 1.53E+04

B 3 3: 59 60 53 77 7.79E+05

B 4 9: 59 42 60 41 57 39 58 40 36 74 2.14E+06

9.33E+01 A 1 1: 33 79 5.81E+03 6.22E+01

A 4 1: 60 72 3.42E+03 3.67E+01

B 4 7: 41 38 60 61 33 44 58 71 5.62E+05 6.02E+03

1.10E-02 A 2 76 5.74E+04 5.23E+06

B 4 9: 59 42 60 41 57 39 58 40 36 73 2.12E+06 1.94E+08

A 6 70 2.00E+04

B 3 4: 71 55 43 67 67 1.57E+04

1.70E-02 A 2 74 9.14E+04 5.38E+06

1.55E+00 A 1 81 1.39E+04 8.98E+03

A 2 96 9.14E+04 5.90E+04

B 1 1: 91 79 5.82E+04 3.76E+04

6.03E-03 B 3 3: 44 41 58 70 3.47E+04 5.76E+06

1.38E-02 A 6 85 4.12E+04 2.98E+06

A 7 84 3.44E+04 2.49E+06

B 1 7: 43 41 72 55 45 207 82 90 1.22E+05 8.87E+06

B 2 11: 82 44 55 41 72 39 45 43 94 5.45E+05 3.95E+07

81 58 53

B 3 73 2.30E+04 1.66E+06

B 1 69 1.15E+05

B 2 11: 82 44 55 41 72 39 45 43 70 5.45E+05

81 58 53

4.90E-01 A 3 2: 56 41 79 1.25E+05 2.54E+05

A 4 77 1.82E+04 3.72E+04

A 6 4: 43 39 56 42 79 3.76E+04 7.67E+04

A 7 3: 41 39 56 83 3.18E+04 6.48E+04

Butyl formate

592-84-7

Fruity

+ Isobutanol 78-83-1

Propanoic acid, anhydride 123-62-6

6.10 Wine, Sol- Ethereal, Winey vent. Bitter

4-methyl-3-penten-2-one

2,2'-Bioxirane a-angelica lactone + Isoamyl alcohol

Amyl alcohol

1464-53-5

591-12-8 123-51-3

71-41-0

2-isopropenyl-3-methylpyrazine 145984-65-2 a-phellandrene 99-83-2

6.66 Sweet,

Chemical

Pungent, Earthy, Vegetable, Acrylic

6.66 6.66

7.52 Whiskey, Fusel oil. Alcoholic, Whis-

Malt, Burnt key. Fruity, Banana 7.52 Balsamic Fusel, Oil, Sweet, Balsam

7.89 Turpentine, Terpenic Mint, Spice

в 1 3: 56 55 39 92 1.21Е+05 2.47Е+05

в 2 2: 57 208 66 2.51Е+05 5.12Е+05

в 3 5: 56 43 57 39 72 97 9.87Е+05 2.01Е+06

в 4 12: 41 43 55 42 45 39 38 40 97 1.44Е+06 2.95Е+06

33 37 73 49

А 3 2: 56 41 67 9.56Е+04

А 7 3: 41 39 56 65 2.32Е+04

В 3 7: 39 43 56 40 57 41 44 82 9.78Е+05

В 4 16: 56 41 43 55 39 40 46 57 85 3.94Е+06

73 38 45 74 51 49 54 50

В 4 2: 59 37 85 2.76Е+05

А 1 1: 57 67 1.65Е+03

А 2 1: 57 67 3.80Е+03

А 3 68 4.04Е+03

А 4 3: 57 85 34 68 7.52Е+03

А 6 1: 57 76 3.42Е+04

А 7 1: 57 68 1.34Е+04

В 2 69 4.60Е+03

В 3 77 1.89Е+04

С 1 1: 57 66 3.20Е+03

С 2 1: 57 66 4.68Е+03

С 3 1: 57 66 8.12Е+03

В 1 2: 98 83 73 3.78Е+04 6.72Е+05

В 3 94 1.03Е+05 1.83Е+06

В 4 4: 55 42 63 77 97 6.77Е+05 1.20Е+07

В 3 3: 55 51 43 65 9.31Е+04

В 3 3: 55 51 43 82 1.17Е+05

А 6 73 3.77Е+04 8.43Е+05

В 3 75 7.91 Е+04 1.77Е+06

А 6 78 3.77Е+04 8.05Е+04

В 3 79 7.91 Е+04 1.69Е+05

А 7 4: 135 75 134 133 73 1.03Е+05

А 1 20: 77 40 80 43 121 94 78 92 81 1.00Е+07

38 107 136 42 82 90 50 33

137 115 135 117

А 2 5: 91 107 93 136 92 95 7.06Е+05

А 3 6: 105 107 93 77 81 54 74 3.57Е+05

А 5 13: 94 91 93 55 51 136 92 79 90 8.87Е+04

121 77 108 103 122

А 6 4: 93 55 105 78 90 9.41 Е+04

А 7 11: 92 136 91 93 108 78 39 77 79 1.55Е+06

107 106 66

В 2 20: 93 39 67 136 94 77 79 78 74 1.37Е+06

92 80 53 41 81 68 137 55 63

95 52 69

В 3 2: 91 93 82 1.77Е+04

В 4 85 3.25Е+04

Compound

RT Published descriptors (min) -

Flavornet

TGSC [8]

Published ODT (ppm) Sample

- code

LRI and Devos et Odor [6] al. [5]

Models

Net % PAC match

C 1 90 8.81E+04

C 2 86 3.75E+04

C 3 7: 136 93 91 92 103 77 94 89 8.42E+04

a-pinene 80-56-8 7.90 Pine, Herbal 6.92E-01 A 1 12: 79 93 106 91 78 41 136 51 93 1.05E+06 1.52E+06

Turpentine 94 92 77 67

A 2 97 6.09E+06 8.80E+06

A 3 10: 93 91 121 77 43 81 106 94 92 2.14E+05 3.09E+05

A 5 8: 93 81 68 107 43 105 95 78 93 3.65E+05 5.28E+05

A 6 93 1.61E+05 2.33E+05

A 7 11: 92 136 91 93 108 78 39 77 97 4.88E+05 7.05E+05

107 106 66

B 1 11: 92 81 78 39 41 65 107 281 98 1.79E+06 2.58E+06

80 122 69

B 2 20: 93 39 67 136 94 77 79 78 98 1.24E+06 1.79E+06

92 80 53 41 81 68 137 55 63

95 52 69

B 3 88 9.49E+04 1.37E+05

B 4 83 3.25E+04 4.69E+04

C 1 71 5.23E+04 7.56E+04

C 2 75 3.75E+04 5.42E+04

C 3 7: 136 93 91 92 103 77 94 70 8.42E+04 1.22E+05

Betahistine 5638-76-6 7.90 A 1 3 : 65 74 104 65 2.02E+07

A 3 69 4.37E+04

A 4 67 1.03E+04

A 5 8: 136 93 80 43 41 106 65 94 70 5.56E+05

A 6 6: 136 94 79 106 93 121 73 4.42E+05

A 7 68 5.61E+05

B 1 18: 77 79 68 80 53 52121 136 67 1.29E+06

106 105 43 41 64 51103 66 81

Conessine 546-06-5 8.31 B 3 54 2: 71 84 69 5.94E+03

B 4 4 8 74 5.31E+04

2-formyl pyrrole 1003-29-8 9.09 Musty, Beefy, Coffee C 3 3: 95 94 81 67 7.92E+03

1,4-dimethoxybenzene 150-78-7 9.19 Sweet, Green, New mown C 1 67 1.39E+04

hay, Fennel C 2 66 2.81E+04

+ a-ionol 25312-34-9 9.20 Ionone, Tropical, Sweet, C 1 73 2.42E+04

Floral, Violet, Woody C 3 7: 138 95 82 80 55 45 140 68 1.92E+05

Menthyl acetate 16409-45-3 9.20 Tea cooling, Minty, Fruity, 6.17E+00 C 1 5: 138 94 123 95 79 74 1.46E+05 2.37E+04

Berry C 2 2: 138 96 79 5.85E+04 9.49E+03

4-methyl guaiacol 2-acetyl-6-methyl pyrazine

Tricyclene

2-indanone + Styrene

ß-pinene

93-51-6 22047-26-3

615-13-4 100-42-5

9.20 9.26

Roasted coffee. Cocoa, Popcorn

9.48 Balsamic, Balsamic Gasoline

9.90 Pine, Resin, Terpenic Turpentine

+ Myrcene

9.94 Balsamic, Peppery, Terpene, Spicy, Must, Spice Balsam, Plastic

DL-menthol + ( + )-menthol

89-78-1 1490-04-6

10.34 10.34

Peppermint, Cool, Woody Minty

+ o-dimethyl hydroquinone 91-16-7

Vanilla

4.17Е-02

С 3 77 2.29Е+04 3.71Е+03

с 1 5: 138 94 123 95 79 74 1.18Е+05

в 3 3 : 93 136 41 70 1.67Е+04

с 2 15:93 136 39 80 94 78 67 108 65 3.00Е+07

102 104 120 38 75 54 49

А 2 6: 136 133 92 78 107 40 81 3.13Е+05

А 6 6: 136 94 79 106 93 121 71 4.42Е+05

В 1 6: 104 77 103 39 51 102 66 1.82Е+05

В 1 6: 104 77 103 39 51 102 97 1.82Е+05 1.26Е+06

В 2 81 2.19Е+04 1.52Е+05

А 1 11: 136 52 128 81 119 78 90 96 2.64Е+07

56 83 59 55

А 2 18: 69 41 79 53 39 94 67 80 97 1.09Е+07

70 107 66 51 117 137 52 104

А 3 93 7.03Е+05

А 4 67 2.39Е+04

А 5 5: 69 93 121 51 94 80 5.33Е+05

А 6 73 8.95Е+05

А 7 92 5.61Е+05

В 1 20:93 69 4191 39 68 51 92 79 96 3.92Е+06

136 77 67 65 94 53 54 107 82

137 52

В 2 20: 69 53 77 78 39 94 121 70 95 5.72Е+06

55 42 68 65 89 67 52 40 51

105 66 56

В 3 75 3.51Е+04

А 1 12: 41 92 43 120 80 40 53 51 88 1.86Е+06 1.43Е+08

55 79 52 78

А 2 1: 38 92 1.36Е+06 1.05Е+08

А 3 12: 93 81 41 94 7 7 43 91 121 94 1.37Е+06 1.05Е+08

70 79 51 106

А 5 92 2.88Е+05 2.22Е+07

А 7 94 6.11Е+05 4.70Е+07

В 1 20:93 69 4191 39 68 51 92 79 97 3.92Е+06 3.02Е+08

136 77 67 65 94 53 54 107 82

137 52

В 2 20: 69 53 77 78 39 94 121 70 96 5.72Е+06 4.40Е+08

55 42 68 65 89 67 52 40 51

105 66 56

В 3 3: 93 92 41 71 3.05Е+04 2.34Е+06

С 1 67 1.01Е+05 2.42Е+06

С 3 7: 138 95 82 80 55 45 140 66 6.55Е+04 1.57Е+06

С 1 70 1.01Е+05 2.42Е+06

С 2 9: 95 138 139 96 94 67 109 70 1.39Е+05 3.34Е+06

123 68

С 3 69 1.90Е+05 4.56Е+06

С 3 69 3.63Е+05

Compound CAS RT Published descriptors Published ODT (ppm) Sample Models Net % PAC OAV

(min) --- code match

Flavornet TGSC [8] LRI and Devos et

[7] Odor [6] al. [5]

9: 95 94 138 96 123 67 53 81 79

(+ )-carvomenthene

Menthol

2,4,6-trimethylphenol + a-terpinene

15356-70-4

527-60-6

99-86-5

10.36 10.48

10.50 Lemon

4.17E-02

Phenolic Woody

(+ )-4-Carene

29050-33-7

4.00E+00

Furfurylmethylamphetamine + Phenylacetic acid

13445-60-8 103-82-2

10.53 Honey, Flower

C 1 C 2 C 3 C 3 C 1 A 1 A 2

B 1 C1

C 2 C 3

Sweet, Honey, Floral, Honeysuckle, Sour, Waxy, Civet

6: 57 39 107 135 116 52 3: 121 75 68

20: 136 121 93 91 79 77 105 39 51 41 64 120 53 107 106 55 95 50 40 116

13: 121 78 136 68 103 117 80 52 51 77 106 107 81 3: 136 91 107

20: 136 93 53 91 78 41 107 122 137 77 79 105 92 119 50 39 65 108 115 90

20: 91 93 79 107 136 92 106 77 95 65 89 51 43 108 137 94 102 68 115 50

7: 93 119 121 137 53 105 136 20: 136 121 93 91 79 77 105 39 51 41 64 120 53 107 106 55 95 50 40 116

5: 105 119 121 80 136

13: 121 78 136 68 103 117 80

52 51 77 106 107 81

20: 136 93 53 91 78 41 107 122 137 77 79 105 92 119 50 39 65 108 115 90

20: 121 136 122 103 78 77 105 80 41 106 107 39 43 94 120 115 52 135 67 54 1: 81

3: 91 136 43

86 66 82 66 96

91 67 82

1.01 E+05 8.21E+04 1.90E+05

8.02E+04 1.92E+06 4.11E+05 1.37E+06 4.75E+06

2.20E+05

1.40E+06 1.71E+06

3.68E+05 9.21E+04 4.75E+06 1.19E+06

3.19E+04 7.97E+03

7.28E+04 1.82E+04

2.20E+05 5.49E+04

2.29E+04 5.73E+03 2.04E+06 5.10E+05

1.40E+06 3.50E+05 1.10E+06 2.74E+05

5.34E+04 7.97E+04

Diacetone alcohol

123-42-2

10.73 Resin, Flower, Breen

( 1 R)-( + )-trans-isolimonene

5113-87-1

2,2,5-trimethylhexane + Limon ene

3522-94-9 10.88

138-86-3 10.89 Lemon,

Orange

+ Camphene

79-92-5

10.93 Camphor Woody

8.91 Е-01

l.OOE-02 4.37Е-01

А 6 87 5.03Е+04 1.15Е+06

А 7 2: 59 43 77 5.51Е+04 6.18Е+04

В 3 87 2.54Е+05 2.85Е+05

В 4 9: 43 59 101 39 83 55 61 40 92 1.75Е+06 1.96Е+06

В 4 8: 79 121 136 105 94 95 108 71 6.65Е+04

А 4 4: 56 57 71 136 80 1.28Е+05

А 1 20: 92 105 80 51 117 66 137 95 З.ЗЗЕ+07 7.64Е+07

122 62 81 64 54104 63 76 108

103 134 38 43

А 2 20: 68 93 67 94 136 59 107 91 95 2.21Е+07 5.05Е+07

53 39 81 95 105 55 65 66 119

137 52 96

А 3 20: 68 79 93 67 107 115 94 92 95 1.97Е+06 4.51 Е+06

77 63 136 39 80 41 91 108 69

95 54 137

А 4 20: 68 92 93 41 67 39 57 71 82 4.35Е+05 9.97Е+05

65 77 55 79 85 94 53 136 91

56 121 191

А 6 8: 92 67 93 65 136 80 107 39 87 2.06Е+05 4.71Е+05

А 7 6: 68 92 80 136 69 41 90 1.71Е+05 3.92Е+05

В 1 95 2.16Е+06 4.94Е+06

В 2 95 1.71Е+06 3.93Е+06

В 3 90 1.76Е+05 4.03Е+05

В 4 3: 67 121 77 76 8.21Е+04 1.88Е+05

С 1 16: 93 67 69 107 39 121 92 93 3.17Е+05 7.26Е+05

136 52 122 41 137 42 77 55 51

С 2 7: 68 91 136 67 121 65 69 87 1.62Е+05 3.71Е+05

С 3 80 3.86Е+04 8.84Е+04

А 1 20: 92 105 80 51 117 66 137 89 З.ЗЗЕ+07

122 62 81 64 54 104 63 76 108

103 134 38 43

А 2 20: 68 93 67 94 136 59 107 91 89 2.21Е+07

53 39 81 95 105 55 65 66 119

137 52 96

А 3 20: 68 79 93 67 107 115 94 92 89 1.97Е+06

77 63 136 39 80 41 91 108 69

95 54 137

А 4 20: 68 92 93 41 67 39 57 71 78 4.35Е+05

65 77 55 79 85 94 53 136 91

56 121 191

А 5 12: 91 53 67 65 121 107 80 87 4.38Е+05

105 93 77 41 95

А 6 8: 92 67 93 65 136 80 107 39 82 2.06Е+05

А 7 7: 79 68 136 107 92 95 91 84 1.33Е+05

Compound CAS RT Published descriptors

(min) -

Flavornet TGSC [8]

Eucalyptol

N-Benzyl-2-phenethylamine Phenyl propane 3-ethyl-o-xylene

m-cymene

470-82-6 10.97

3647-71-0 11.32

103-65-1 11.32

933-98-2 11.35

535-77-3 11.36

t, Sweet Eucalyptus, Herbai, Camphor

+p-cymene 99-87-6 11.36 Solvent, Terpenic

Gasoline, Citrus

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

2.14E-03

B 1 B 2 B 3 B 4

C 1 C 2

2.16E+06

C 2 C 3

8: 79 121 136 105 94 95 108

11: 93 94 120 51 122 77 65

104 108 52 103

2: 120 91 2: 120 91

13: 91 119 78 77 105 55 103 50 104 120 135 133 63

2: 119 91 2: 119 65

3: 119 91 134

19: 64 90 106 76 59 49 133

128 66 85 107 129 101 126 113 67 73 111 130

20: 119 134 91 77 135 93 92 51 78 116 58 50 128 52 86 87

129 101 131 126

1: 119 2: 119 65

3: 119 91 134

19: 64 90 106 76 59 49 133 128 66 85 107 129 101 126 113 67 73 111 130

90 1.71E+06

85 1.76E+05

79 3.71E+04

88 2.97E+05

65 2.52E+05

82 8.67E+07

80 1.58E+05 9.75E+06

70 1.03E+05 6.36E+06

75 1.22E+04

70 1.22E+04

81 8.85E+05

96 3.98E+05

98 1.76E+06

73 3.59E+04

71 4.21E+04

92 4.31E+04

86 3.49E+04

91 5.27E+04

93 9.48E+04

99 6.79E+07

99 3.74E+07

97 3.94E+07

93 3.98E+05 1.86E+08

95 1.76E+06 8.22E+08

74 5.38E+04 2.52E+07

70 5.56E+04 2.60E+07

91 4.31E+04 2.01E+07

85 3.49E+04 1.63E+07

89 5.27E+04 2.46E+07

91 9.48E+04 4.44E+07

97 6.79E+07 3.18E+10

1,2,3.4-tetramethylbenzene

488-23-3

Gasoline, Sweet

1 -ethyl-2,4-dimethylbenzene 874-41-9 11.36

1 -phenyl-1 -decanone

N,N-dimethylbenzenamine

Isodurene

6048-82-4 11.40

121-69-7 11.40

527-53-7 11.40

1 -(3-methylphenyl)-ethanone 585-74-0 11.41

Dihydromethylcyclopentapyrazine 23747-48-0 11.41 Roast, Nut Earthy, Baked potato. Peanut, Roasted

1 -ethyl-3,5-dimethylbenzene 934-74-7 11.46

2.63Е-02

С 2 97 3.74Е+07 1.75Е + 10

с 3 20: 119 134 91 77 135 93 92 93 3.94Е+07 1.84Е + 10

51 78 116 58 50 128 52 86 87

129 101 131 126

А 1 91 3.98Е+05 1.51Е+07

А 2 14: 119 134 117 118 39 135 103 94 1.33Е+06 5.06Е+07

89 116 133 41 78 64 51

А 3 2: 134 119 72 4.73Е+04 1.80Е+06

А 4 3: 119 117 63 67 2.58Е+04 9.82Е+05

А 5 2: 119 134 67 8.39Е+03 3.19Е+05

А 6 5: 119 134 120 117 57 86 1.25Е+05 4.77Е+06

А 7 80 3.49Е+04 1.33Е+06

В 1 85 5.27Е+04 2.00Е+06

В 3 3: 119 91 134 87 9.48Е+04 3.60Е+06

С 1 19: 64 90 106 76 59 49 133 95 6.79Е+07 2.58Е+09

128 66 85 107 129 101 126 113

67 73 111 130

С 2 95 3.74Е+07 1.42Е+09

С 3 20: 119 134 91 77 135 93 92 93 3.94Е+07 1.50Е+09

51 78 116 58 50 128 52 86 87

129 101 131 126

А 1 5: 93 78 119 104 106 76 1.24Е+05

А 3 1: 119 78 5.38Е+04

А 4 2: 119 65 72 5.56Е+04

А 6 5: 119 134 120 117 57 84 1.23Е+05

В 1 3: 134 120 77 79 7.74Е+04

В 3 2: 119 120 76 6.36Е+04

А 2 6: 57 63 117 58 120 105 71 2.12Е+05

А 2 6: 57 63 117 58 120 105 71 2.12Е+05

А 1 3: 57 119 134 79 2.50Е+04

А 2 4: 119 39 134 193 75 3.12Е+04

А 4 3: 119 117 63 69 2.60Е+04

В 1 2: 119 134 67 7.78Е+04

£ 1 20: 119 134 91105 103 104 39 77 5.94Е+07

75 128 50 53 52 90 76 38 94

106 114 85 98

А 1 5: 93 78 119 104 106 83 7.20Е+04

А 3 2: 119 91 71 3.59Е+04

В 1 3: 91 120 134 76 6.51 Е+04

А 1 3: 57 119 134 75 1.56Е+05

А 2 4: 119 39 134 193 69 3.12Е+04

С 1 19: 64 90 106 76 59 49 133 70 2.87Е+07

128 66 85 107 129 101 126 113

67 73 111 130

А 2 8: 134 119 116 117 62 102 57 68 3.87Е+05

С 1 82 6.16Е+07

Compound CAS RT Published descriptors

(min) -

Flavornet TGSC [8]

+Methylisohexenyl ketone

11.51 Pepper,

Mushroom, Rubber

4-ethyl-l,2-dimethylbenzene 934-80-5

+8-3-carene 13466-78-9

11.57 Lemon, Resin

Citrus

Sabinene

11.59 Pepper, Tur- Woody pentine, Wood

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

20: 119 134 91105 103 104 39 75 128 50 53 52 90 76 38 94 106 114 85 98

A 4 93 3.18E+05 8.35E+06

A 6 9: 52 68 65 57 45 77 54 84 50 98 4.30E+06 1.13E+08

A 7 80 4.51 E+04 1.19E+06

B 3 4 : 65 70 82 97 98 3.30E+06 8.67E+07

B 4 7: 93 108 67 117 55 68 126 94 3.97E+05 1.04E+07

A 2 8: 134 119 116 117 62 102 57 67 3.91E+05

A 1 71 4: 108 91 43 105 78 7.76E+04 1.94E+04

A 2 8: 134 119 116 117 62 102 57 97 3.80E+06 9.51 E+05

A 3 90 7.79E+04 1.95E+04

A 5 9: 107 93 92 136 80 118 65 71 3.01E+05 7.53E+04

120 79

A 6 73 9.13E+05 2.28E+05

A 7 19: 92 79 94 105 95 91148 63 70 1.42E+06 3.56E+05

65 204 120 41 123 82 135 78

66 39 128

B 1 11: 137 79 93 136 92 107 94 96 3.24E+05 8.11E+04

77 78 81 53

B 2 7: 79 43 67 51 136 40 105 75 3.15E+05 7.88E+04

B 3 72 8.48E+05 2.12E+05

B 4 71 2.10E+05 5.25E+04

C 1 4: 90 41 122 107 85 9.59E+06 2.40E+06

C 2 10: 106 122 108 138 135 94 90 2.21E+06 5.52E+05

64 68 82 63

C 3 20: 91 93 79 107 136 92 106 72 1.82E+06 4.54E+05

77 95 65 89 51 43 108 137 94

102 68 115 50

A 1 20: 77 40 80 43 121 94 78 92 79 9.81E+06

38 107 136 42 82 90 50 33

137 115 135 117

A 2 11: 136 105 92 67 79 43 68 94 88 1.53E+06

51 106 138

A 3 90 7.79E+04

A 7 7: 91 67 107 108 41 94 63 69 1.09E+05

B 1 18: 77 79 68 80 53 52121 136 75 1.30E+06

106 105 43 41 64 51103 66 54 81

11.79 Gasoline, Terpenic Turpentine

+Terpinolene

11.83 Pine, Plastic Herbal

+ Ethyl benzene

+Acetic acid

Acidic

N-methyl-N-nitroso urea (z)-rose oxide

684-93-5 16409-43-1

12.26 12.28

Green, Red rose, Spic, Fresh geranium

Phenetole

2-hydroxyacetophenone

103-73-1 118-93-4

Phenolic

1-methyl-2-propyl benzene

2-phenyl propionaldehyde

1074-17-5 93-53-8

12.63 12.63

Fresh, Sharp, Green, Hyacinth, Leaf, Lilac

А 2 А 7 С 1

А 1 А 2

2.88Е+00

С 1 С 2

С 1 С 1

7: 77 107 80 121 92 137 63 14: 91 136 105 79 78 53 76 80 137 55 81 75 68 127 18: 91 79 43 107 119 51 103 117 6 6 5 5 8 8 74 135 129 42 123 101 87

16: 93 91 121 105 41 43 63

122 52 81 76 102 38 42 127 120

11: 136 52 128 81 119 78 90 56 83 59 55

20: 136 121 93 91 79 77 105 39 51 41 64 120 53 107 106 55 95 50 40 116

3: 137 67 104

18: 91 79 43 107 119 51 103 117 6 6 5 5 8 8 74 135 129 42

123 101 87

16: 93 91 121 105 41 43 63

122 52 81 76 102 38 42 127 120

14: 91 136 105 79 78 53 76 80 137 55 81 75 68 127 18: 91 79 43 107 119 51 103 117 6 6 5 5 8 8 74 135 129 42

123 101 87

8: 43 60 45 42 41 44 40 59

3: 43 44 207

3: 45 43 60

4: 43 45 60 42

4: 43 60 42 44

14: 69 139 96 97 83 70 95 55

140 207 154 67 71 66

4: 139 140 96 84

7: 122 107 68 51 50 94 117

5: 136 107 137 93 122

2: 121 136 2: 121 136

7: 43 136 121 81 92 53 91 13: 121 93 41 122 136 67 55 108 106 92 104 53 94 2: 134 105 2: 134 105

87 82 95

1.25Е+08

8.67Е+07

3.87Е+06 1.94Е+07 6.01 Е+06 3.00Е+07

3.19Е+04 1.59Е+05 4.17Е+05 2.09Е+06 1.25Е+08 6.26Е+08

8.67Е+07 4.33Е+08

9.64Е+07 3.34Е+07 7.80Е+07 2.70Е+07

2.76Е+07 1.91Е+08

7.66Е+05 5.30Е+06

1.91Е+04 1.32Е+05

1.62Е+07 1.12Е+08 1.71Е+05 2.19Е+05

Compound

RT Published descriptors

(min) -

Flavornet TGSC [8]

+ o-xylene 95-47-6 13.07 Geranium

+ p-xylene 106-42-3 13.08

4-methylphenethylamine 3261-62-9 13.08

2,3-dimethyl-cyclohexanol 1502-24-5 13.19

Fenchone 1195-79-5 13.47

Geranium

Linalool oxide

13.67 Flower, Wood

Earthy, Floral, Sweet, Woody

1,3-diethylbenzene + 2-ethylhexanol

141-93-5 13.81

104-76-7 13.81 Rose, Green Citrus

+ Methyl vinyl ketone Tranylcypromine + Propanoic acid

5-methylindane

78-94-4 155-09-9

79-09-4

874-35-1

13.82 13.91

13.91 Pungent,

Rancid, Soy

Pungent, Acidic, Cheesy, Vinegar

2-ethenyl-l,3-dimethylbenzene 2039-90-9

Published ODT(ppm)

LRI and Devos et Odor [6] al. [5]

Sample code

Models

Net % PAC match

8.51 E-01 A 2 5: 77 134 106 119 52 73 9.60E+04 1.13E+05

4.90E-01 A 2 81 4.01 E+04 8.19E+04

A 2 69 4.01 E+04

B 3 68 1.94E+04

9.33E-02 A 6 6: 81 69 152 53 80 67 95 2.96E+05 3.17E+06

B 3 4: 41 39 109 77 91 1.41E+05 1.51E+06

C 1 19: 81 41 53 55 79 39 82 91 80 98 1.36E+06 1.46E+07

137 67 70 42 105 123 85 38

153 77

C 2 13: 153 152 80 55 77 78 91 42 99 1.43E+06 1.53E+07

71 66 52 40 123

C 3 20: 81 69 152 67 80 41 66 68 98 1.50E+06 1.60E+07

82 39 109 72 91 52 55 137 97

42 153 40

A 5 11: 207 266 83 70 79 55 112 65 1.91E+05

67 85 53 97

A 6 83 8.06E+04

A 7 19: 93 55 111 70 92 71 94 43 80 3.23E+05

67 81 83 68 91 69 8 4 74 57

137 82

B 3 5: 111 81 71 95 93 82 8.43E+04

A 2 14: 105 93 94 137 81 53 65 68 3.70E+05

119 77 120 82 135 51 39

2.45E-01 A 5 87 1.48E+05 6.05E+05

A 6 85 9.88E+04 4.03E+05

A 7 7: 84 41 54 112 43 56 70 91 3.39E+05 1.38E+06

B 1 3: 82 56 71 95 5.55E+05 2.26E+06

B 3 4: 83 71 57 41 92 1.23E+05 5.01E+05

B 4 66 2.31E+04 9.39E+04

A 6 4: 70 55 39 82 67 1.34E+04

A 2 7: 132 117 102 118 91 115 99 69 1.31E+06

3.55E-02 A 6 3 : 73 74 60 65 1.76E+05 4.97E+06

A 1 88 2.94E+05

A 2 5: 132 116 39 131 57 90 1.91E+06

B 1 5: 91 132 115 116 64 78 4.44E+04

C 1 5: 132 115 131 65 91 75 1.10E+05

A 1 92 2.94E+05

A 2 7: 132 117 102 118 91 115 99 94 1.31E+06

B 1 5: 91 132 115 116 64 82 4.44E+04

C 1 5: 132 115 131 65 91 82 1.10E+05

Propylene glycol 57-55-6 13.98 A 1 3: 45 43 41 72 1.50E+05

A 2 68 1.20E+05

A 3 67 7.50E+04

A 7 6: 45 46 39 42 41 47 71 3.01E+05

B 3 72 4.64E+04

B 4 2: 42 43 67 7.41E+04

C 1 4: 44 90 38 37 69 6.13E+05

C 2 17: 45 43 47 44 55 90 76 53 73 69 6.30E+06

115 71 41 60 56 51 54 40

Indane 496-11-7 13.98 A 1 3: 118 115 117 68 1.10E+05

2-chloroacetophenone 532-27-4 14.09 Apple blossom 2.57E-02 A 5 6: 105 51 77 52 78 63 78 6.57E+05 2.56E+07

A 7 76 1.00E+06 3.89E+07

B 1 3: 77 78 50 76 3.34E+05 1.30E+07

B 2 71 2.25E+04 8.76E+05

B 3 3: 105 106 107 71 1.30E+05 5.06E+06

B 4 6: 105 77 106 78 51 107 74 1.07E+05 4.17E+06

+ Benzaldehyde 100-52-7 14.09 Almond, Fruity 3.00E-03 4.17E-02 A 5 98 8.98E+05 2.15E+07

Burnt sugar A 7 98 1.00E+06 2.40E+07

B 1 3: 77 78 50 97 5.17E+05 1.24E+07

B 2 3: 106 105 77 83 4.03E+04 9.66E+05

B 3 3: 105 106 107 89 1.30E+05 3.12E+06

B 4 6: 105 77 106 78 51 107 93 1.07E+05 2.57E+06

+ Ethyl lactate 97-64-3 14.10 Fruit Sharp, Tart, Fruity, Buttery, 1.62E+00 A 6 4: 45 46 75 47 87 2.84E+05 1.75E+05

Butterscotch B 3 4: 43 207 42 46 84 5.88E+04 3.63E+04

C 1 10: 72 90 56 73 37 60 74 48 80 9.99E+06 6.16E+06

C 2 12: 72 39 56 73 41 71 60 53 80 6.67E+06 4.11E+06

49 52 48 40

C 3 13: 55 42 58 41 60 56 38 73 79 1.64E+07 1.01 E+07

91 54 89 74 132

Isobutyrophenone 611-70-1 14.10 Green B 1 3: 77 78 50 69 3.34E+05

Dimethyl octanol 106-21-8 14.11 Waxy, Soapy, Aldehydic, C 1 8: 54 70 111 67 97 56 53 110 82 7.44E+05

Leathery, Musty, Citrus, C 2 6: 70 41 57 79 84 97 66 2.13E+05

1-Dodecanol 112-53-8 14.11 Fat, Wax Earthy, Soapy, Waxy, Fatty, 1.26E-02 C 1 93 2.64E+05 2.10E+07

Honey, Coconut C 2 6: 70 41 57 79 84 97 76 1.91 E+05 1.52E+07

+ 1-Decanol 112-30-1 14.11 Fat Fatty, Waxy, Floral, Orange, 1.82E-02 C 1 75 6.38E+04 3.51E+06

Sweet, Clean, Watery C 2 6: 70 41 57 79 84 97 86 7.90E+04 4.34E+06

1-Nonanol 143-08-8 14.12 Fat, Green Fresh, Clean, Fatty, Floral, 5.00E+01 2.24E-03 C 1 76 3.03E+04 1.35E+07

Rose, Orange, Dusty, Wet, C 2 71 7.50E+04 3.35E+07

+ Undecane 1120-21-4 14.13 Alkane 1.17E+00 C 1 7: 85 99 71 110 98 68 39 68 2.43E+05 2.07E+05

+ Nonane 111-84-2 14.13 Alkane Gasoline 1.26E+00 C 1 7: 85 99 71 110 98 68 39 77 2.17E+05 1.72E+05

+ Dodecane 112-40-3 14.13 Alkane Alkane 2.04E+00 C 1 7: 85 99 71 110 98 68 39 77 2.17E+05 1.06E + 05

+Tridecane 629-50-5 14.14 Alkane Alkane 2.14E+00 A 4 68 1.59E+04 7.44E+03

C 1 7: 85 99 71 110 98 68 39 68 2.43E+05 1.14E+05

2,2-dimethylbutane 75-83-2 14.15 A 4 82 1.59E+04

Compound CAS RT Published descriptors

(min) -

Flavornet TGSC [8]

3-isopropyl phenol 618-45-1 14.19

3-(l -methylethyl)-phenol 64-00-6 14.20

methylcarbamate

Acetone cyanohydrin 75-86-5 14.27

1,4-diethylbenzene 105-05-5 14.47

o-cymene 527-84-4 14.47

1,2-diethylbenzene 135-01-3 14.47

Leathery

Floral

Sweet, Apricot

Sweet, Caramel, Cotton candy. Jam, Fruity, Baked bread

Linalyl acetate 115-95-7 15.09 Sweet, Fruit Herbal

p-tert-butylphenol 98-54-4 14.48

tert-butyl-benzene 98-06-6 14.48

o-methylacetophenone 577-16-2 14.48

2-methoxyethanol 109-86-4 14.62

+2-Butanol 78-92-2 14.66 Wine

Maltol 118-71-8 14.67 Caramel

Geranyl butyrate 106-29-6 15.09 Fruit, Rose, Sweet, Fruity, Rose, Waxy

Apple Raspberry, Tropical

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

7.94E-04

A 1 7: 121 77 55 136 67 120 79 A 2 7: 122 105 103 93 121 51 57 C 3 20: 121 136 122 103 78 77 105 80 41 106 107 39 43 94 120 115 52 135 67 54 8: 121 105 136 106 91 77 79 265

13: 105 121 51 79 136 77 78 53 103 106 39 120 43 2: 136 121

13: 121 78 136 68 103 117 80 52 51 77 106 107 81 3: 136 91 107 4: 70 83 112 69 1: 70

9: 120 55 115 93 135 52 108 103 133

18: 91 52 119 106 134 93 55 105 92 115 103 117 79 65 120 63 133 116

18: 91 52 119 106 134 93 55 105 92 115 103 117 79 65 120 63 133 116

A 1 A 2

B 1 B 1 B 3 A 1 A 2

A 1 A 2

1.70E+00

3: 91 120 134 2: 43 55

13: 45 43 47 44 55 46 42 54 60 58 76 38 86 A 4 3: 98 126 71

68 89 86 76 89

3.82E+05 7.66E+05 1.39E+06

7.43E+05

7.94E+05

6.07E+04 3.18E+05

4.44E+04 3.20E+04 8.97E+03 9.45E+04 5.16E+05

4.83E+05 6.08E+08

9.45E+04 8.70E+05

1.54E+04 6.59E+04 3.38E+05 6.51 E+04

6.59E+04 9.98E+06 1.39E+05

2.96E+07 1.74E+07

5.65E+03

8.91 E-03

2.39E+04 2.68E+06 4.56E+04 5.12E+06 1.45E+04

Linalyl propionate 144-39-8 15.11 Fresh, Bergamot, Lily,

Woody, Rose, Rum

Linalool 78-70-6 15.12 Flower, Floral

Lavender

Ethyl cyclohexane 1678-91-7 15.17

1 - methyl-1 H-imidazole 616-47-7 15.20

cis-2-pinanol 4948-29-2 15.41 Herbal

trans-carveol

15.51 Caraway, Solvent

Caraway, Solvent, Spearmint

ß-cyclocitral

15.52 Mint

Tropical, Saffron, Herbal, clean. Rose, Sweet, Tobacco, Damascenone, Fruity

tetrahydro-2-methyl-2-furanol 7326-46-7 Fenchyl alcohol 1632-73-1

15.57 15.72

Camphor

Camphor, Borneol, Pine, Woody, Dry, Sweet, Lemon

А 1 20: 92 105 80 51 117 66 137 66 З.ЗЗЕ+07

122 62 81 64 54 104 63 76 108

103 134 38 43

А 2 20: 68 93 67 94 136 59 107 91 66 2.21Е+07

53 39 81 95 105 55 65 66 119

137 52 96

А 3 9: 81 137 95 106 122 43 42 67 9.69Е+05

108 103

А 6 20: 55 65 77 93 39 41 136 80 70 7.74Е+05

43 81 121 86 139 97 53 94 91

52 105 84

А 7 20: 93 69 80 71 72 122 41 92 68 3.68Е+05

55 107 136 65 94 53 81105 45

56 96 82

В 3 10: 72 139 94 65 70 57 67 92 73 1.18Е+06

В 3 17: 121 93 41 82 80 94 70 67 67 6.45Е+05

105 68 84 51 56 53 72 137 126

А 1 3: 69 71 43 85 9.62Е+04 1.79Е+06

А 2 89 1.00Е+05 1.87Е+06

А 5 91 3.31Е+05 6.16Е+06

А 6 96 8.95Е+05 1.67Е+07

А 7 20: 93 69 80 71 72 122 41 92 95 3.68Е+05 6.85Е+06

55 107 136 65 94 53 81105 45

56 96 82

В 3 10: 72 139 94 65 70 57 67 92 97 1.18Е+06 2.19Е+07

С 1 6: 55 83 84 67 169 139 71 3.95Е+05

£ 3 3: 82 69 168 67 1.48Е+05

А 5 72 1.30Е+04

А 6 20: 81 99 79 97 121 67 77 43 95 8.31Е+05

68 83 95 71 86 72 94 108 107

69 57 105

А 7 79 1.66Е+04

В 3 4: 94 93 58 72 92 5.15Е+05

£ 1 19: 109 106 43 137 67 119 69 74 1.36Е+06

39 134 65 79 94 110 41 82 105

117 115 121

£ 1 87 1.15Е+06

£ 2 20: 95 134 119 138 77 106 121 87 9.49Е+05

152 137 67 107 41 79 65 91 78

117 120 110 55

£ 3 86 8.54Е+05

£ 1 7: 71 43 72 78 39 41 82 76 2.27Е+05

А 1 76 4.88Е+04

А 2 2: 80 81 67 7.96Е+04

А 4 12: 81 107 43 41 83 72 71 69 92 2.37Е+05

121 53 96 67

Compound CAS RT Published descriptors

(min) -

Flavornet TGSC [8]

+1 -methyl-1 H-pyrrole 96-54-8

(-)-terpinen-4-ol 20126-76-5

l-terpinen-4-ol 562-74-3

Thujone 546-80-5 2-Methyl-4-(l-methylethyl)-2- 41469-46-9 cyclohexenone

Camphor 76-22-2

Pulegone 89-82-7

2,2,4-trimethylpentane 540-84-1

Y-hexalactone 695-06-7

Borneol 507-70-0

Isobornyl acetate 125-12-2

+ Laevo-borneol 464-45-9

15.72 Smoky, Woody, Herbal

16.20 Turpentine, Woody, Ceding, mentholic. Nutmeg, Citrus, Terpiny, Spicy Must

16.22 Cedar leaf

16.33 Camphor Camphorous

16.34 Peppermint, Camphor, Fresh, Herbal, Buchu

17.20 Coumarin, Tonka Sweet

17.60 Camphor Pine, Woody, Camphor

17.60 17.60

Balsamic

Pine, Woody, Camphor

+ a-terpineol

98-55-5

17.73 Oil, Anise, Floral Mint

a-terpinyl acetate

80-26-2

17.73 Wax

Herbal, Bergamot, Lavender, Lime, Citrus

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

5.13E-02

3.39E-03

2.09E-03

3.72E-02

A 5 78 5.65E+04

A 6 20: 81 107 72 84 41 69 55 111 98 1.84E+06

92 71 93 123 121 83 122 5743

95 79 77

A 7 72 1.94E+04

B 3 99 2.28E+06

B 4 83 2.67E+04

A 2 3: 81 80 69 69 2.65E+04

A 6 70 1.45E+04

A 6 74 1.45E+04

C 3 72 8.49E+03 6.59E+04

C 1 4: 109 81 95 65 77 5.92E+04

C 2 80 3.89E+04

C 3 82 3.07E+04

C 2 69 3.89E+04 7.58E+05

C 3 69 6.43E+04 1.25E+06

C 1 4: 152 67 109 81 71 6.25E+04 1.85E+07

C 2 76 3.90E+04 1.15E+07

A 4 6: 57 99 56 140 183 86 77 3.93E+05

B 3 1: 85 78 3.62E+04

A 6 6: 139 77 110 92 94 91 96 8.39E+05 4.01 E+08

B 3 98 7.46E+05 3.57E+08

A 6 6: 139 77 110 92 94 91 77 8.39E+05

B 3 79 7.46E+05

A 6 95 4.15E+05

B 3 19: 95 69 121 79 105 140 55 98 6.63E+05

67 92 68 43 110 70 91 111 108

42 57 113

A 1 84 6.15E+04 1.66E + 06

A 2 80 3.85E+04 1.04E+06

A 4 83 3.03E+04 8.17E+05

A 5 80 3.75E+04 1.01E+06

A 6 94 7.72E+05 2.08E+07

A 7 80 2.54E+04 6.84E+05

B 3 95 5.95E+05 1.60E+07

A 3 67 1.20E+06

Terpinyl butyrate

2-ethyl-3,5-dimethylpyridine

+ p-cresyl acetate

m-tert-butylphenol

Verbenone

1-Tetradecanol

3-methylhexane

2153-28-8

1123-96-2

140-39-6 585-34-2 80-57-9

112-72-1

589-34-4

17.74 17.91

18.32 Coconut 18.32

Sour, Rosemary, Fruity, Balsam

Narcissus, Phenolic, Animal

Camphor, Menthol, Celery

Fruity, Waxy, Orris, Coconut

+ 1-Tridecene 1-undecanol

Octyl formate

a-copaene a-cubebene (+ )-sativene

2437-56-1 112-42-5

112-32-3

3856-25-5 17699-14-8 3650-28-0

18.34 Mandarin

Fruity, rose. Orange, Waxy, Cucumber

18.39 Wood, Spice Wood 18.50 Herb, Wax Herb

Nitro cyclohexane ß-caryophyllene

1122-60-7 87-44-5

19.66 Wood, Spice Spice

+ Benzyl alcohol

100-51-6

Floral

20: 121 136 68 93 41 77 94 51 52 54 78 43 95 80 69 65 42 119 63 103

2: 136121 68 4.41 Е+04

7: 136 80 93 95 41 43 81 77 6.84Е+04

6: 136 92 63 119 80 66 69 4.56Е+05

4: 136 94 68 93 68 1.57Е+04

4 : 68 82 134 133 2: 134 135 1: 108

5: 135 80 108 79 91

74 65 68

75 82 80

1.28Е+05 2.22Е+04

9.23Е+03 1.19Е+07

6.76Е+04

9.46Е+03

2.55Е+04

8.39Е+04

10: 57 98 82 71 68 43 67 56 75

6: 70 41 57 79 84 97

80 74 82 67

4.71Е+04

6.38Е+04 9.44Е+05

7.90Е+04 1.17Е+06 1.25Е+04

20: 93 69 120 148 106 68 55 92 189 95 149 175 135 162 190 136 83 91 53 103 2: 83 55

20: 133 69 79 161 105 120 136 81 77 106 119 162 121 39 109 94 175 92 82 123 17: 189 106 92 41 148 190 81 80 93 78 95 121 77 161 94 91 120

20: 41 133 93 69 107 147 148 120 66 55 121 80 42 176 119 95 53 43 145 136 10: 134124 96 66 112190 122 110 177 138

14: 94 69 120 135 107 163 80 78 134 176 161 109 63 82

71 73 78 75

67 100

77 80 99

3.09Е+04 1.57Е+04 5.89Е+04 2.37Е+07

2.04Е+04

6.01 Е+06 9.40Е+07

2.39Е+06 3.73Е+07

3.32Е+04 5.19Е+05 3.35Е+04 5.24Е+05 4.19Е+06 6.55Е+07

1.05Е+06 1.64Е+07

3.11Е+06 4.86Е+07 1.37Е+06 2.14Е+07

2.16Е+07

Compound

RT Published descriptors

(min) -

Flavornet TGSC [8]

Sweet, Flower

Tyramine

3691-12-1

19.85 Wood,

Balsamic

+ Dimethylsulfone 5-cadinene

67-71-0 483-76-1

20.12 Sulfur, Burnt 20.20 Thyme,

Medicine, Wood

Sulfurous, Burnt

Herbal

2,6-pyridinediamine 141-86-6 20.49

a-humulene 6753-98-6 20.53 Wood Wood

Published ODT (ppm) Sample Models Net % PAC OAV

- code match

LRI and Devos et Odor [6] al. [5]

A 7 B 1

A 5 A 7 B 1 B 2 A 1 A 2

A 5 A 6

B 3 B 4

A 5 A 5

A 2 A 5

11: 78 53 109 149 39 129 66 65 123 134 202

13: 108 79 78 51 91 109 90 39

86 62 92 74 37

11: 108 107 77 80 76 106 49

91 105 53 41

6: 51 85 38 62 90 75

5: 90 62 109 37 61

13: 106 189 133 123 162 93 204 95 120 108 94 205 105

16: 107 147 108 93 94 106 91 67 105 189 121 81 51 69 119 53

13: 107 204 135 79 133 119 105 147 81 148 73 65 95 2: 94 79

20: 161 204 190 122 39 202

107 55 65 134 41 159 69 81 149 67 109 53 78 117

1: 109

19: 147 93 121 67 92 105 81 109 39 80 91 119 77 57 41 43 135 103 120

20: 93 80 121 107 79 92 147 91 70 41 105 109 205 94 122 189 106 82 204 95 20: 107 105 80 67 190 109 94 95 106 147 92 41 68 83 189

108 65 52 42 205

19: 92 79 94 105 95 91148 63

65 204 120 41 123 82 135 78

66 39 128

96 100

70 70 70 72 80 91

74 71 97

5.83E+06 3.59E+06

8.86E+05

9.20E+06 3.71E+06 4.00E+06 6.78E+05 2.88E+05 5.50E+05

3.36E+05 4.50E+05

3.21E+05 9.51 E+04

1.93E+04

4.74E+05

1.51E+04 4.03E+03

1.68E+06 1.40E+07

1.76E+05 1.47E+06 3.99E+06 3.32E+07

1.55E+06 1.29E+07

1.42E+06 1.19E+07

1.47E+06 1.23E+07

p-selinene

17066-67-0

21.25 Herb

Longifolene

Alloaromadendrene

25246-27-9 21.41 Wood Wood

a-bulnescene

3691-11-0

a-gurjunene

489-40-7

21.43 Wood, Wood

Balsamic

Aromadendrene

489-39-4

21.48 Wood

20: 121 93 107 148 91 106 123 66 39 122 42 175 204 95 205 40 73 120 133 129

93 2.10Е+05 1.75Е+06

93 3.35Е+05

86 6.14Е+04 14:161 135 108 119163 8194 92 3.26Е+05 109 105 78 41 93 82 149

15: 161 162 134 94 190 43 91 72 1.56Е+05 81 204 121 123 95 92 131 175

92 1.84Е+05

85 4.15Е+04

20:133 69 79161105120136 89 6.01Е+06 81 77 106 119 162 121 39 109

94 175 92 82 123

17: 189 106 92 41 148 190 81 89 2.39Е+06

80 93 78 95 121 77 161 94 91 120

17: 147 205 68 133 161 148 91 6.66Е+05 189 105 175 93 107 135 109 123 53 69 134

20: 41 133 93 69 107 147 148 90 4.19Е+06 120 66 55 121 80 42 176 119

95 53 43 145 136

87 1.16Е+05 90 3.11Е+06

14: 94 69 120 135 107 163 80 88 1.37Е+06 78 134 176 161 109 63 82

20: 55 135 96 121 79 93 105 71 1.21Е+06 161 148 106 204 120 91 80 127 94 77 122 205 104

89 1.96Е+05

6:105 136 69 43 42 109 94 1.08Е+06

20: 55 135 96 121 79 93 105 96 1.07Е+06 161 148 106 204 120 91 80 127 94 77 122 205 104

92 4.36Е+05

85 2.68Е+05

73 1.22Е+04

88 2.34Е+05 3: 145 147 109 82 2.85Е+05 10: 147 131 107 133 109 204 81 1.34Е+05 119 79 95 105

81 5.86Е+04

9: 106 119 51 149 162 161 123 81 3.10Е+04

81 117

65 6.94Е+04

73 1.48Е+05

Compound CAS RT Published descriptors Published ODT (ppm) Sample Models Net % PAC OAV

(min) --- code match

Flavornet TGSC [8] LRI and Devos et

[7] Odor [6] al. [5]

2,4,6-trimethylpyridine

+Phenol

Dyclocaine

(-)-Aristolene

+ 2-ethylphenol ( + )-calarene

108-75-8

108-95-2 586-60-7 6831-16-9

90-00-6 17334-55-3

21.68 Phenolic

21.69 21.74

21.91 22.08

Phenolic

1.10E-01

Phenolic

a-cedrene

Longicyclene

Woody, Cedar, Sweet, Fresh

1137-12-8

A2 A 6

A6 B 3

A 7 A5

8: 82 93 147 121 162 67 65 133

19: 161 147 105 129 133 204 106 109 95 77 145 82 92 91 108 190 120 41 117 4: 121 67 39 106

15: 108 119 79 135 204 189

133 187 106 148 67 55 42 43 78

11: 161 204 79 148 107 53 109 81 202 108 105 2: 122 107

20: 121 91 107 162 95 105 189 81 136 135 134 79 39 110 92 57 190 53 160 146

17: 147 109 161 91 148 204 135 133 92 189 107 94 93 159

134 41 149

17: 161 121 122 149 136 67 189 55 135 81 145 162 148 39 80 41 134

16: 148 105 161162 205 92 67 133 107 79 135 115 134 120 93 119

20: 77 147 161 67 134 189 65 121 105 133 82 95 55 79 120 109 43 83 108 78 15: 119 204 161 93 65 69 133 80 121 135 134 41 189 94 79

17: 109 93 189 190 80 131 133 204 55 121 115 79 105 145 82 107 135

71 81 91 87

65 72 78 70 74

8.73E+04 5.80E+04 1.16E+05 9.66E+04

1.24E+05 1.01E+04

1.73E+04 1.58E+05 6.94E+04 4.92E+05

5.14E+04 8.64E+04

3.34E+03 2.22E+06

2.89E+04 6.42E+05

8.30E+05

1.44E+05

6.04E+05

4.47E+05

1.74E+04 1.57E+05

y-gurjunene

22567-17-5

a-longipinene Cedryl acetate Valencene

5989-08-2 22.18

77-54-3 22.18

4630-07-3 22.19

Green, Oil Citrus

2-hydroxyethyl acrylate

5951-61-1

В 4 А 1

А 2 А 5

А 7 В 3

А 2 А 5

А 7 В 3

А 1 А 2 А 5 А 6 А 7

7: 134 189 81 204 161 106 78 20: 121 91 107 162 95 105 189 81 136 135 134 79 39 110 92 57 190 53 160 146

20: 93 147 77 105 129 108 79

189 119 81 91 135 106 175 131 145 205 51 95 109

18: 161 204 108 105 205 107 122 81 55 53 109 148 39 92 79 77 162 106

20: 161 122 107 149 204 105 109 205 95 65 79 55 135 134

77 141 91 41 92 108

20: 148 79 161107 95 145 204 67 93 120 105 122 41 91 106 162 205 108 39 150 20: 93 121 122 204 133 115 119 135 91 205 117 105 77 159 176 54 95 162 51 163 17: 119 105 204 69 55 190 149 107 67 96 95 205 175 106 187 147 109

20: 133 121 161 92 204 79 107 91 119 52 190 81 93 55 78 53 115 131 206 129

20: 161 204 131133 91 53 106

190 68 108 43 66 77 94 162

78 148 73 160 143

16: 134 78 135 108 204 147 161 39 82 95 79 119 107 175 52 131

20: 161 91 204 133 145 78 135 81 134 79 55 119 120 63 93 53 107 108 174 122 20: 77 147 161 67 134 189 65 121 105 133 82 95 55 79 120 109 43 83 108 78

4: 133 119 109 161

13: 107 121 149 81 79 42 189

190 82 161 39 136 97

79 77 82

3.50Е+05 2.49Е+06

6.30Е+04 4.50Е+06

9.02Е+05

5.08Е+05 7.69Е+05

4.49Е+05

1.01Е+06

2.31Е+05

3.06Е+06

1.47Е+05 3.46Е+06

1.39Е+06

8.47Е+05 1.14Е+06

4.66Е+05

2.64Е+04 2.03Е+04 6.28Е+04 5.29Е+04 2.79Е+05

4.60Е+04

Compound

RT Published descriptors

(min) -

Flavornet TGSC [8]

Published ODT (ppm) Sample

- code

LRI and Devos et Odor [6] al. [5]

Models

Net % PAC match

B 4 20: 148 79 161107 95 145 204 77 7.39E+05

67 93 120 105 122 41 91 106

162 205 108 39 150

+ Butylated Hydroxytoluene 128-37-0 22.66 Mild, Phenolic, Camphor B 1 84 3.39E+04

B 2 90 7.76E+04

Xylazine 7361-61-7 22.67 B 2 66 7.76E+04

2,3,6-trimethylpyridine 1462-84-6 23.95 A 2 5: 41 134 120 121 83 65 1.78E+04

Toluene-2,4-diamine 95-80-7 23.97 A 2 4: 122 121 105 96 70 1.18E+04

Propofol 2078-54-8 23.97 Phenolic A 1 20: 93 164 108 107 178 80 124 68 7.95E+05

135 79 106 122 145 41 120 55

94 91 103 95 149

A 2 70 1.43E+05

1-(3,6-Dimethyl-2-pyrazinyl)-2- 145984-66-3 23.98 A 2 14: 108 123 93 67 163 81 178 68 1.38E+05

methyl-1-propanone 107 105 91 79 66 55 145

Methyl isoeugenol 93-16-3 23.98 Clove, Spice Spice A 1 14: 163 41 93 108 107 105 119 67 1.50E+06

115 91 149 95 145 78 160

A 2 66 1.43E+05

Caryophyllene oxide 1139-30-6 24.09 Herb, Woody A 5 74 2.69E+04

Sweet,

p-acetanisole 100-06-1 24.58 Anisic C 1 2: 135 150 68 1.31E+04

C 3 69 6.11E+03

3-methyl-5-(1-methylethyl)-Phe- 2631-37-0 24.64 C 1 2: 135 150 70 1.31E+04

nol methylcarbamate C 2 84 2.37E+04

C 3 1: 150 73 2.09E+04

Thymol 89-83-8 24.78 Herbal 1.55E-02 C 1 91 4.48E+04 2.89E+06

C 2 82 2.37E+04 1.53E+06

C 3 70 6.20E+03 4.00E+05

+ Carvacrol 499-75-2 24.78 Spicy 1.12E-02 C 1 92 4.48E+04 3.99E+06

C 2 84 2.37E+04 2.11E+06

C 3 72 6.20E+03 5.53E+05

2,4-di-tert-butylphenol 96-76-4 26.36 Phenolic A 4 1: 191 68 2.90E+04

a-bisabolol 72691-24-8 26.43 A 5 77 3.95E+04

Cyclobarbital 52-31-3 35.80 A 7 1: 207 65 9.20E+03

1,4-Dioxane 123-91-1 38.37 5.50E+00 B 3 2: 58 88 71 2.39E+03 4.34E+02

If two references of ODTs are available, ODT from Devos, et al. [5] is used to calculate OAV. RT = Retention Time. ODT = Odor Detection Threshold. Code, see Section 1.5. Models = significant ions used for identification/semi-quantitation, # before colon is number of significant ions, #'s after colon are m/z. Net % match as calculated using AMDIS and target specialty mass spectral libraries. PAC = Peak Area Counts, and refers to relative abundance as given by the mass spectral detector. OAV = Odor Activity Value, and is calculated as ratio of PAC: OAV. Underlined items highlight the compounds found in Pseudo Scent Marijuana. + Compounds indicate confirmation with reference standards, matching retention time and spectra.

Table 4

Summary of VOCs emitted from all illicit cocaine samples (sample code D in Section 1.5) and Sigma Pseudo™ Narcotic Scent Cocaine formulation (sample code E in Section 1.5) and sampled over 1 h at room temperature. Sigma Pseudo™ Narcotic Scent Cocaine formulation is indicated by underlined fonts.

Compound

RT Published descriptors (min)

Published ODT (ppm)

Sample code

Flavornet [7] TGSC [8]

LRI& Odor

Devos et al. [5]

Models

Net % PAC

Ethylene oxide 75-21-8 1.07 8.51E + 02 D 4 66 3.83E + 06 4.50E + 03

E 1 66 2.28E + 06 2.68E + 03

+2-nitropropane 79-46-9 1.11 7.24E + 00 D 2 4: 41 43 56 39 88 2.92E + 04 4.03E + 03

D 4 73 3.05E + 04 4.21E + 03

D 5 3: 39 43 41 83 4.84E + 03 6.69E + 02

2,4-dimethylpentane 108-08-7 1.16 8.71E + 01 D 1 4: 57 85 43 99 70 1.41E+05 1.62E + 03

D 3 5: 53 100 70 86 57 83 8.33E + 05 9.57E+03

D 4 4: 43 56 42 84 69 1.90E + 04 2.18E+02

1,2-dimethyl hydrazine 540-73-8 1.18 D 1 1: 45 74 1.91E+04

Ethylenimine 151-56-4 1.20 D 2 4: 43 42 56 41 68 7.08E + 04

Isobutane 75-28-5 1.24 1.00E + 01 D 1 6: 43 42 41 57 72 39 83 1.26E + 06 1.26E + 05

D 2 9: 43 42 41 57 39 55 56 53 58 84 1.43E+06 1.43E + 05

D 3 11: 43 42 41 57 72 56 55 39 85 3.13E+06 3.13E+05

38 71 51

D 4 4: 43 42 41 72 82 2.27E + 05 2.27E+04

D 5 7: 41 43 42 39 72 57 55 81 1.53E + 05 1.53E + 04

Ethyl Chloride 75-00-3 1.26 D 1 2: 64 66 75 1.37E+04

+Butane 106-97-8 1.26 2.04E + 02 D 1 6: 43 58 42 41 37 45 82 4.20E + 06 2.06E + 04

D 2 4: 41 43 56 39 79 2.92E+04 1.43E + 02

D 4 91 3.05E + 04 1.49E + 02

D 5 3: 43 56 58 87 5.11E+04 2.50E+02

Trichloromonofluoromethane 75-69-4 1.27 D 2 2: 103 101 77 5.39E+03

+Acetaldehyde 75-07-0 1.28 Pungent, Pungent, Ethereal, Aldehydic, 1.50E- 1.86E-01 D 1 2: 44 43 81 3.01E+04 1.61E + 05

Ether Fruity 02 D 2 1: 44 81 2.68E + 04 1.44E + 05

D 4 3: 44 43 42 91 6.31E + 04 3.39E + 05

D 5 68 2.60E + 03 1.40E + 04

+Ethyl ether 60-29-7 1.31 Ethereal D 4 2: 59 45 86 1.43E+04

Isoprene 78-79-5 1.33 D 4 2: 53 67 82 2.29E+04

4-methyldecane 2847-72-5 1.39 D 1 4: 56 57 55 43 72 7.44E+04

D 2 8: 43 71 70 41 86 55 57 56 65 5.04E + 05

D 3 13: 70 56 71 113 99 85 41 69 84 8.36E+05

67 42 72 44 114

D 4 2: 42 70 65 2.98E+05

Compound CAS RT Published descriptors

Flavornet [7] TGSC [8]

2-methylpentane 107-83-5 1.39

2,3-dimethylbutane 79-29-8 1.40

Hexane 110-54-3 1.44 Alkane

Cyclopentane 287-92-3 1.45 Petroleum

2-methylaziridine 75-55-8 1.45

3-methylpentane 96-14-0 1.45 Isocyanatomethane 624-83-9 1.46

2-hydroxy propanenitrile 78-97-7 3,4,5-trimethyl-l-hexene 56728-10-0

1.48 1.51

Published ODT Sample Models (ppm) code

LRI & Devos Odor et al. [5]

Net % PAC OAV

2.19E + 01

D 1 2: 57 70 97 3.19E + 05

D 2 8: 43 71 70 41 86 55 57 56 98 5.04E + 05

D 3 6: 43 71 42 39 55 56 97 5.78E + 05

D 4 2: 42 70 96 2.98E + 05

D 5 6: 41 43 71 70 55 39 96 2.07E + 05

D 3 3: 42 41 43 65 2.60E + 05

D 4 9: 43 71 41 39 55 86 42 53 72 87 2.93E + 05

D 1 2: 43 42 96 1.06E + 05

D 2 4: 43 42 56 41 83 7.76E + 04

D 3 9: 5743 41 56 86 39 58 55 70 99 2.29E + 06

D 4 90 4.09E + 05

D 5 4: 57 56 41 86 90 3.60E + 05

D 4 3: 55 70 53 77 3.85E + 04

D 5 2: 42 55 83 2.96E + 04

D 1 3: 56 41 57 80 7.68E + 04

D 2 81 7.80E + 04

D 3 1: 57 79 1.35E+05

D 4 81 6.54E + 04

D 5 82 5.43E + 04

D 1 3: 56 41 57 87 7.68E + 04

D 2 93 7.80E + 04

D 3 1: 57 87 1.35E + 05

D 4 96 6.37E + 04

D 5 2: 56 55 92 1.57E + 05

E 1 2: 56 57 67 3.48E + 03

D 1 4: 56 57 55 43 66 8.44E + 04

D 3 5: 57 112 85 43 113 80 8.15E + 04

D 5 2: 56 55 80 1.23E + 05

E 1 2: 56 57 79 3.48E + 03

D 3 9: 43 56 42 53 55 87 54 85 73 8.86E + 05

D 5 2: 56 55 65 8.32E + 04

D 1 9: 43 71 42 56 41 70 57 39 38 67 3.11E+05

D 2 8: 43 71 70 41 86 55 57 56 67 5.04E + 05

D 3 69 4.99E + 05

+Propanal +Acetic anhydride

123-38-6 108-24-7

1.57 Solvent, Earthy, Alcohol, Wine, Whis-

Pungent key, Cocoa, Nutty 1.62 Sharp, Vinegar

2,2,4,4-tetramethyl-3- 815-24-7 1.65 pentanone

2-methyl-2-propanamine 75-64-9 1.65

2,2,4,4-tetramethyl-3- 815-24-7 1.65 pentanone

+Acetone 67-64-1 1.66 Solvent

+Methyl acetate

Ethereal

+Acrolein 107-02-8 1.71

+Propene 115-07-1 1.71

Methacrylic anhydride 760-93-0 1.71

Isobutyraldehyde 78-84-2 1.76

Pungent, Malt, Green

Almond, Cherry

1 -(ethenyloxy)-butane +2,4-Pentanedione Mefruside Cyclohexane

111-34-2 1.89

123-54-6 1.91

7195-27-9 1.91

110-82-7 1.92

2,3,4-trimethylpentane (S)-2-propyIpiperidine 2-ethyI-l-butanoI

+Cyclohexanone Nimorazole

565-75-3 1.98

458-88-8 1.99

97-95-0 2.00

108-94-1 2.17

6506-37-2 2.19

Sweet, Musty, Alcoholic Minty, Acetone

D 4 2: 42 70 68 2.98E + 05

D 5 3: 43 57 71 68 1.72E + 05

2.69Е-02 D 1 3: 58 57 41 68 1.47E + 04 5.46E + 05

5.89Е-01 D 1 2: 61 43 69 2.06E + 05 3.50E + 05

D 3 1: 43 81 3.68E + 04 6.25E + 04

D 4 3: 43 58 42 81 3.40E + 04 5.77E + 04

D 5 2: 43 42 73 4.76E + 03 8.08E + 03

E 1 ii 43 65 1.08E + 03 1.83E + 03

D 1 4: 57 85 43 99 68 1.41E+05

D 3 5: 112 57 85 41 55 75 1.28E + 05

D 4 4: 41 57 37 85 91 1.22E + 05

D 4 4: 41 57 37 85 73 3.53E + 04

1.45Е + 01 D 1 6: 43 58 42 41 37 45 99 4.20E + 06 2.91E + 05

D 2 2: 43 58 88 1.55E + 05 1.07E+04

D 3 3: 58 43 42 88 9.15E+04 6.33E + 03

D 4 3: 43 58 39 97 9.33E + 05 6.46E + 04

D 5 6: 43 58 57 42 37 44 97 5.36E + 05 3.71E + 04

E 1 2: 58 43 81 1.03E + 04 7.11 E +02

D 1 1: 43 85 1.36E + 05

D 4 3: 43 74 39 95 1.69E + 05

D 5 3: 74 43 42 95 1.98E + 05

1.74Е-01 D 3 1: 56 66 6.09E + 04 3.50E + 05

5.25Е + 01 D 3 3: 41 39 42 77 3.28E + 04 6.25E + 02

D 3 3: 41 39 42 75 2.28E + 04

4.07Е-02 D 1 91 4.35E + 04 1.07E+06

D 2 9: 43 42 41 57 39 55 56 53 58 77 1.43E + 06 3.50E + 07

D 3 11 : 43 42 41 57 72 56 55 39 78 3.13E+06 7.68E + 07

38 71 51

D 4 4: 43 42 41 72 76 2.27E + 05 5.57E + 06

D 5 7: 41 43 42 39 72 57 55 75 1.53E + 05 3.77E + 06

D 3 5: 53 100 70 86 57 69 6.85E + 05

3.16Е-02 D 4 69 1.34E + 04 4.25E + 05

D 4 71 1.34E + 04

2.19Е + 01 D 3 82 4.27E + 04 1.95E + 03

D 4 89 5.25E + 04 2.40E + 03

D 5 3: 55 42 41 86 3.56E + 04 1.63E + 03

E 1 2: 41 84 76 1.34E + 04 6.13E + 02

D 3 5: 70 57 39 55 84 74 4.45E + 05

E 1 66 3.60E + 03

2.34Е-01 D 4 3: 84 70 39 75 1.29E + 05 5.52E + 05

D 5 74 3.28E + 04 1.40E + 05

7.08Е-01 D 4 4: 41 55 98 72 65 9.49E + 03 1.34E + 04

D 3 1: 100 72 8.60E + 03

Compound

RT Published descriptors (min)

Flavornet [7] TGSC [8]

2-(diethylamino)-l-phenyl- 90-84-6

1-propanone

+Heptane 142-82-5

+2-methyl-3-pentanone 565-69-5

1,2-diethyl hydrazine 1615-80-1

+Ethylacetate 141-78-6

2.22 Alkane

Sweet, Ethereal Mint

2.22 Mint 2.31

2.31 Pineapple Ethereal, Fruity, Sweet, Weedy, Green

+2-butanone

2.33 Ether

Ethereal, Fruity, Camphor

Methyl thiocyanate +Ethanol

556-64-9 64-17-5

2.33 Sulfur

2.34 Sweet

Sulfury, Onion Alcoholic

+Isopropyl alcohol

67-63-0

Alcohol, Musty, Woody

+Formic acid

Nitrogen dioxide

methylhydrazine

Acetic acid ethenyl ester +Methylene chloride

64-18-6

10102-44-0

60-34-4

108-05-4 75-09-2

2.41 2.41

Acetic

Tolycaine +2-Pentanone

Amitrole Piperoxan

3686-58-6 2.43

107-87-9 2.43 Ether, Fruit Sweet, Fruity, Ethereal, Wine,

Banana, Woody

61-82-5 2.49

59-39-2 2.60

Published ODT (ppm)

LRI & Devos Odor et al. [5]

Sample Models code

Net % PAC match

D 3 1: 100 66 8.60E + 03

9.77E + 00 D 3 12 : 43 71 41 100 56 55 70 54 98 1.40E + 06 1.43E + 05

39 42 85 40

D 4 3: 100 57 41 67 1.24E+04

D 4 6: 88 70 89 73 87 60 73 5.77E + 05

2.63E + 00 D 1 9: 43 61 70 73 62 71 60 89 55 99 3.08E + 06 1.17E + 06

D 3 6: 61 70 73 62 90 60 99 4.00E + 06 1.52E + 06

D 4 10 : 43 61 42 70 88 45 73 62 99 3.29E + 06 1.25E + 06

D 5 7: 70 8 8 73 4 2 74 62 59 99 2.31E + 06 8.80E + 05

7.76E + 00 D 3 4: 43 61 45 60 75 4.36E + 06 5.61E + 05

D 4 3: 72 57 39 67 2.54E + 05 3.27E + 04

D 5 5: 43 61 45 73 89 76 2.23E + 06 2.88E + 05

1.55E-01 D 5 4: 42 73 46 60 66 3.15E + 05 2.03E + 06

2.88E + 01 D 1 2: 45 73 87 4.09E + 05 1.42E + 04

D 2 98 1.58E + 05 5.47E + 03

1.02E + 01 D 2 1: 45 81 2.69E + 05 2.63E + 04

D 4 80 5.72E + 05 5.59E + 04

D 5 82 2.92E + 05 2.86E + 04

2.82E + 01 D 1 2: 45 73 78 1.00E + 06 3.56E + 04

D 2 70 8.70E + 04 3.09E + 03

1.86E-01 D 1 1: 46 75 1.36E + 05 7.28E + 05

D 5 2: 46 47 76 6.16E + 03 3.31 E +04

D 1 1: 46 78 1.95E + 05

D 2 2: 45 46 77 9.05E + 04

D 5 1: 86 68 8.39E + 04

2.82E + 01 D 3 4: 84 49 48 35 97 2.87E + 05 1.02E + 04

D 4 6: 84 49 86 51 35 47 93 2.60E + 05 9.24E + 03

D 5 6: 49 44 57 84 48 35 93 1.22E + 05 4.34E + 03

D 5 3: 86 47 35 67 2.41 E +04

1.55E + 00 D 5 4: 86 49 84 43 72 6.97E + 04 4.50E + 04

D 3 3: 84 46 57 79 2.35E + 04

D 3 5: 98 85 84 69 82 67 3.15E + 04

+n-Propyl acetate

109-60-4

Fruit, Apple, Solvent, Celery, Fruity, Fusel, Banana Raspberry, Pear

+ l-Heptanol 111-70-6

Ethanedinitrile 460-19-5

Benzene 71-43-2

2,5-dimethyl hexane 592-13-2

3-methylheptane 589-81-1

Sorbic Acid 110-44-1

+Isothiocyanato methane 556-61-6

Chloroform 67-66-3

Ethylenediamine 107-15-3

+ l,l-dimethyl-hydrazine 57-14-7

3-pentanol 584-02-1

Hydrazine 302-01-2

Chemical, Green

3.00 3.02

3.17 3.35 3.56

3.93 3.95

3.95 Fruit

Musty, Leafy, Violet, Herbal, Green, Sweet, Woody, Peony

Aromatic

Pungent, Mustard, Horseradish

Herbal

+Octane 111-65-9 Tetrahydrofurfuryl acetate 637-64-9

Isobutyl acetate 110-19-0

+Isobutyric acid 79-31-2

+Toluene 108-88-3

+Phenylethyl alcohol 60-12-8

+1-butano 1 71-36-3

+Isobutanol 78-83-1

4.00 4.07

Alkane

Fruit, Apple, Banana Rancid, Butter, Cheese Paint

Gasoline

Sweet, Fruity, Brown, Rum, Ether, Caramel Sweet, Fruity, Ethereal, Banana, Tropical

5.05 Honey, Spice, Floral

Rose, Lilac 6.15 Medicine, Fermented Fruit

6.17 Wine, Sol- Ethereal, Winey vent, Bitter

5: 83 56 41 69 39 94 1.24E + 05

5: 98 55 83 82 56 84 1.14E + 05

4: 83 69 82 55 75 2.64E + 04

9: 43 61 70 73 62 71 60 89 55 69 4.99E + 06 8.68E + 06

9: 41 33 59 60 39 72 57 74 35 97 6.43E + 06 1.12E + 07

10: 43 61 42 70 88 45 73 62 69 3.29E + 06 5.71E + 06

7: 70 8 8 73 4 2 74 62 59 69 2.31E + 06 4.02E + 06

73 3.82E + 04 1.52E + 06

2: 52 61 74 1.75E + 03

93 1.32E + 05 3.64E + 04

4: 78 50 77 79 74 2.71E+04 7.47E+03

6: 70 53 43 39 99 56 84 9.76E + 05

93 1.29E + 05

67 6.14E+04

4: 73 40 72 63 67 9.72E + 05

4: 83 48 61 85 79 2.12E + 05

79 7.16E + 04

68 9.65E + 04

3: 59 42 60 74 2.19E+04

79 4.75E + 04

66 4.75E + 04 1.02E + 05

79 1.44E+04 4.79E + 03

1: 33 77 1.47E + 03 4.89E + 02

1: 33 78 8.97E + 04 2.99E + 04

2: 111 33 78 6.05E + 03 2.02E + 03

91 1.90E + 05 З.ЗОЕ+ 04

2: 71 39 77 1.98E + 05

91 2.03E + 05 4.24E + 05

2: 43 41 72 2.84E + 05 1.46E + 07

16: 91 65 93 89 39 50 38 62 100 5.76E + 06 3.72E+06

77 43 45 74 90 61 46 88

16: 91 65 93 89 39 50 38 62 75 5.76E + 06 3.39E + 08

77 43 45 74 90 61 46 88

80 7.81 E +03 1.59E + 04

4: 43 42 56 41 68 7.76E + 04 1.58E + 05

73 1.90E + 04 3.88E + 04

18: 43 41 42 33 39 74 40 72 97 1.29E + 07

56 57 38 59 44 53 73 60 51

Compound CAS RT Published descriptors

Flavor net [7] TGSC [8]

Propanoic acid, anhydride 123-62-6 6.49

4-methyI-3-penten-2-one 141-79-7

+Decane +Isoamyl alcohol Amyl alcohol

124-18-5 123-51-3 71-41-0

6.65 Sweet, Pungent, Earthy, Vegetable, Chemical Acrylic

6.66 Alkane

7.52 Whiskey, Fusel oil, Alcoholic, Whiskey,

Malt, Burnt Fruity, Banana

7.54 Balsamic Fusel, Oil, Sweet, Balsam

+p-xylene a-pinene

a-phellandrene

+Camphene

p-ethyltoluene

2-ethyltoluene

2,2,5-trimethylhexane

+l-hexanol

Diacetone alcohol

106-42-3 80-56-8

79-92-5

622-96-8

611-14-3

3522-94-9

111-27-3

7.65 7.90

10.21 10.25 10.61 10.67 10.73

Turpentine Turpentine, Mint, Spice Camphor

Resin,

Flower,

Herbal

Terpenic

Herbal

1,3,5-trimethylbenzene 108-67-8 11.02

+Piperidine 110-89-4 11.20

2,4,5-trimethylbenzenamine 137-17-7 11.30

Animal

Published ODT Sample Models Net % PAC OAV

(ppm) code match

LRI & Devos Odor et al. [5]

D 3 3: 42 41 43 73 2.60E + 05

D 4 6: 43 57 41 42 56 39 68 1.23E + 05

D 5 3: 39 42 41 65 5.14E + 04

D 2 1: 57 69 2.88E + 04

D 3 1: 57 76 8.26E + 04

D 5 1: 57 65 3.15E + 04

5.62E-02 D 3 5: 83 56 41 69 39 79 1.24E+05 2.21 E +06

D 4 5: 98 55 83 82 56 84 6.12E + 04 1.09E + 06

D 5 3: 98 83 55 82 2.31E + 04 4.11E + 05

7.41E-01 D 3 69 6.62E + 04 8.93E + 04

E 1 82 3.45E + 04 4.66E + 04

4.47E-02 D 1 69 2.43E + 04 5.45E + 05

D 4 3: 55 70 53 66 1.40E + 04 3.14E + 05

4.68E-01 D 1 77 2.43E + 04 5.20E + 04

D 4 3: 55 70 53 71 1.40E + 04 3.00E + 04

D 5 2: 42 55 72 2.96E + 04 6.34E + 04

4.90E-01 D 3 2: 91 105 83 8.07E + 04 1.65E + 05

6.92E-01 D 1 75 1.18E + 04 1.70E+04

D 1 79 1.18E + 04

D 1 67 1.18E + 04

D 3 5: 120 105 91 155 136 76 4.89E + 04

D 3 4: 105 154 77 91 75 5.10E + 04

D 3 7: 57 70 112 83 69 72 155 84 8.52E + 05

4.37E-02 D 5 4: 69 56 41 42 66 7.45E + 04 1.71E + 06

8.91E-01 D 1 89 1.90E + 05 2.14E + 05

D 4 10 i: 43 59 58 42 41 57 98 38 93 2.46E + 06 2.76E + 06

D 5 7: 43 59 58 39 55 207 53 92 1.22E + 06 1.37E + 06

D 3 7: 105 119 120 106 43 77 102 83 1.34E + 05

3.72E-01 D 3 79 1.29E + 05 3.46E + 05

D 3 1: 120 73 1.13E + 05

+Durene Isodure ne

95-93-2 527-53-7

1 -ethyl-2,4-dimethylbenzene 874-41-9 1,2,3.4-tetramethylbenzene 488-23-3

+p-cymene

99-87-6

N,N-dimethylbenzenamine 121-69-7

3-phenyl propyl isobutyrate 103-58-2

3-phenyl propyl acetate 122-72-5

2,4,6-trimethyIbenzenamine 88-05-1

p-aminotoluene 106-49-0

3,5-dimethylbenzenamine 108-69-0

2,4,6-trimethylpyridine 108-75-8

+Acetic acid 64-19-7

11.36 Rancid, Sweet

11.38 11.38

11.38 Solvent, Gasoline, Citrus

11.41 11.41

12.00 12.00

12.10 Sour

Gasoline, Sweet Terpenic

Sweet, Fruity, Balsam Sweet, Balsam, Storax, Spicy, Cinnamon

Acidic

+o-xylene

Benzo[b]thiophene

p-Hydroxyamphetamine

acetate +Nonanal

+2-ethylhexanol

95-47-6 95-15-8 96750-10-6

124-19-6

104-76-7

13.02 Geranium

Geranium

Solvent, Rubbery, Earthy

13.64 Fat, Citrus, Aldehydic Green

13.81 Rose, Green Citrus

1.00E-03

+Methyl vinyl ketone +Propanoic acid

78-94-4

79-09-4

13.90 Pungent,

Rancid, Soy

Pungent, Acidic, Cheesy, Vinegar

Propylene glycol

57-55-6

+Benzaldehyde 100-52-7 14.08 Almond, Fruity 3.00E-

Burnt sugar 03

2.63E-02 2.14E-03

2: 134 119 2: 119 134 2: 119 134

D 3 2: 119 134 D 1

68 1.76E + 04

70 4.14E+04

70 8.63E + 04

78 2.05E + 04 7.81 E +05

65 8.63E + 04 3.28E + 06

81 2.05E + 04 9.61E + 06

D 3 D 3

D 3 D 3

2: 119 134 67

9: 120 105 121 103 79 91 97 82 77 122

3: 118 117 141 69

3: 118 117 141 67

8.63E + 04 4.04E + 07 2.62E + 05

1.09E + 04 1.09E + 04

D 1 D 1

1: 120

4: 107 43 106 93

7: 120 121 77 56 66 57 122 5: 43 60 42 41 61

6: 45 43 40 62 56 47 1: 134

84 8.19E+04

71 1.13E + 05

66 4.93E + 04

78 1.88E + 05

73 3.46E + 05

99 4.73E + 07 3.27E+08

100 7.03E + 07 4.87E + 08 100 5.47E + 07 3.78E + 08 73 6.49E + 03 7.63E + 03

65 5.14E+04

66 5.86E + 04

2.24E-03 2.45E-01

3.55E-02

D 1 D 1

14: 42 98 70 112 39 58 113 84 69 72 54 68 99 51 3: 41 70 55

9: 74 44 55 38 56 57 46 37 58 2: 73 74

Dl 2: 45 73

2: 45 55

4: 77 105 106 51

10: 107 76 74 52 39 49 108 73

69 67 88 98

69 67 94 96 66 74

1.28E + 04 5.73E+06

9.94E + 03 4.44E+06

2.79E + 05 1.14E + 06

4.65E + 06 1.90E + 07

.40E + 07 76E + 06 37E + 06

6.55E + 04

1.92E + 06 5

2.04E + 05 5

8.40E + 04 2 4.09E + 05 1.58E + 05 5.72E + 05 2.58E + 05

7.61 E +05 1.83E + 07

3.14E+04 7.52E + 05

4.88E + 06 1.17E + 08

Compound CAS RT Published descriptors

Flavornet [7] TGSC [8]

Indane

Isobutyrophenone

496-11-7 611-70-1

14.10 14.10

+Nonane

2-chloroacetophenone

111-84-2 532-27-4

14.13 Alkane

Gasoline Apple blossom

+Undecane 2,2-dimethylbutane +Dodecane +Tridecane

1120-21-4 75-83-2 112-40-3 629-50-5

14.14 Alkane

14.15 Alkane

14.17 Alkane

Alkane Alkane

Octyl acetate 112-14-1 14.20

N-Nitrosodimethylamine 62-75-9 14.66

+Ethyl lactate 97-64-3 14.90 Fruit

2-Hydroxyethylhydrazine 109-84-2 14.91

+Ethyl octanoate 106-32-1 15.23 Fruit, Fat

tetrahydro-2-methyl-2- 7326-46-7 15.59 furanol

+ 1-methyl-lH-pyrrole 96-54-8 15.72

2-ethoxyethanol 110-80-5 15.79

Green, Earthy, Mushroom, Herbal, Waxy

Sharp, Tart, Fruity, Buttery, Butterscotch

Fruity, Wine, Waxy, Sweet, Apricot, Banana, Brandy, Pear

Smoky, Woody, Herbal

Published ODT Sample Models (ppm) code

LRI & Devos Odor et al. [5]

Net % PAC OAV

1.26E + 00 2.57E-02

D 4 D 5 D 3 D 1

D 3 D 1

D 2 D 3

1.17E + 00

2.04E + 00 2.14E + 00

3.98E-03 D 1

1.62E + 00

6: 105 77 106 51 50 52 3: 118 117 141

13: 105 77 51 78 106 74 75 49

38 50 76 52 39

7: 37 105 119 121 118 93 62

13: 105 77 51 78 106 74 75 49 38 50 76 52 39

10: 107 76 74 52 39 49 108 73 37 64

6: 105 77 106 51 50 52

7: 37 105 119 121 118 93 62 5: 127 53 55 39 72 3: 41 71 56

8: 41 56 57 86 85 99 112 70 8: 85 127 57 55 82 70 128 126

4: 56 57 55 43

3: 74 43 57 2: 45 55

95 90 67 76

80 86 87

69 92 78 84 95 74 76

2.19E + 05 5.25E + 06

3.95E + 04 9.47E + 05 1.09E + 04 1.35E+06

4.77E + 06

5.80E + 04 4.61E + 04

1.35E + 06 5.26E + 07

4.04E + 04 1.57E + 06

4.88E + 06 1.90E + 08

2.19E + 05 3.95E + 04 3.56E + 05 9.14E + 05 2.69E + 05 2.59E + 05 3.03E + 05 6.23E + 05

8.52E + 06 1.54E + 06 1.38E + 07 7.78E + 05

1.27E + 05 1.42E + 05 2.92E + 05

7.44E+04 1.87E + 07

2.72E + 05

4.23E + 05 2.61E + 05

9: 101 43 73 102 88 61 60 129 168

65 5.72E + 05 67 5.15E + 04 87 9.77E + 04 9.77E + 04

1.23E + 00

D 3 D 4 D 2 D 1

2: 71 69

3: 59 60 37

77 6.97E + 04

76 1.27E + 04

69 2.94E + 04

74 1.19E + 05 9.65E + 04

Hexestrol 84-16-2 15.85 D 1 73 8.19E+04

Methyl benzoate 93-58-3 16.30 Prune, Let- Phenolic 1.07E-01 D 1 11: 105 77 136 76 137 106 39 99 1.81E + 06 1.69E + 07

tuce, Herb, 49 75 74 91

Sweet E 1 10: 105 77 92 49 52 152 64 100 1.35E + 08 1.26E + 09

181 127 141

Cumene 98-82-8 16.49 2.40E-02 D 3 5: 105 135 120 77 78 77 2.84E + 05 1.18E + 07

+Acetophenone 98-86-2 16.49 Musty, Floral 6.50E- 3.63E-01 D 3 5: 105 135 120 77 78 93 2.84E + 05 7.81E + 05

Flower, 02

Almond

3-ethyltoluene 620-14-4 16.50 D 3 4: 78 105 120 106 78 1.52E + 05

2,2,4-trimethylpentane 540-84-1 16.53 D 1 4: 56 57 55 43 66 8.44E + 04

D 3 3: 41 57 56 88 2.57E+05

2-ethyl-5-methylpyrazine 13360-64-0 16.81 Fruit, Sweet Coffee bean, Nutty D 3 3: 121 122 81 73 3.39E + 04

y-hexalactone 695-06-7 17.20 Coumarin, Tonka D 3 4: 56 85 69 51 68 2.89E + 05

2-ethyl-3,5-dimethylpyridine 1123-96-2 17.90 D 1 91 5.86E + 04

D 3 4: 107 135 134 70 86 1.49E + 05

+a-a- 617-94-7 18.05 Mild, Green, Sweet, Earthy D 3 6: 122 105 78 77 136 102 89 1.71E + 05

Dimethylbenzenemethanol

p-methoxyphenylacetone 122-84-9 18.07 Sweet, Fruity, Spicy, Anisic, D 3 68 9.60E + 04

Balsam

3-methylhexane 589-34-4 18.33 D 1 70 4.60E + 03

D 3 7: 43 70 41 56 39 42 100 97 5.33E + 05

+Tetradecane 629-59-4 18.34 Alkane Mild, Waxy D 1 5: 198 140 154 82 100 98 3.83E+06

1-undecanol 112-42-5 18.37 Mandarin Waxy 6.76E-02 E 1 4: 111 83 97 106 74 2.87E + 04 4.24E + 05

Nitrocyclohexane 1122-60-7 19.50 D 3 5: 83 56 41 69 39 74 2.15E+05

p-caryophyllene 87-44-5 19.68 Wood, Spice Spice 6.40E- D 1 66 1.51E + 04 2.36E+05

02 D 2 69 1.18E+04 1.84E + 05

D 3 85 7.37E + 04 1.15E + 06

+Pentadecane 629-62-9 20.28 Alkane Waxy D 1 8: 41 56 57 86 85 99 112 70 86 1.74E + 05

+Butanoic acid, butyl ester 109-21-7 20.97 Fruity, Banana, Pineapple, D 1 76 3.03E + 04

Longifolene 475-20-7 21.28 Wood D 3 74 7.37E + 04

Toluene-2,4-diamine 95-80-7 23.91 D 3 3: 121 122 81 72 3.39E+04

2,3,6-trimethylpyridine 1462-84-6 23.96 D 3 74 1.06E + 05

If two references for ODTs are available, ODT from Devos, et al. [5] is used to calculate OAV. RT = Retention Time. ODT = Odor Detection Threshold. Code, see Section 1.5. Models = significant ions used for identification/semi-quantitation, # before colon is number of significant ions, #'s after colon are m/z. Net % match as calculated using AMDIS and target specialty mass spectral libraries. PAC = Peak Area Counts, and refers to relative abundance as given by the mass spectral detector. OAV = Odor Activity Value, and is calculated as ratio of PAC: OAV. Underlined items highlight the compounds found in Pseudo Scent Cocaine. + Compounds indicate confirmation with reference standards, matching retention time and spectra.

Summary of VOCs emitted from all illicit heroin samples (sample code F in Section 1.5) and Sigma Pseudo™ Narcotic Scent Heroin formulation (sample code G in Section 1.5) and sampled over 1 h at room temperature. Sigma Pseudo™ Narcotic Scent Heroin formulation is indicated by underlined fonts.

Compound

RT Published Descriptors (min)

Flavornet [7]

TGSC [8]

Published ODT (ppm)

LRI & Devos et Odour [6] al. [5]

Sample code

Models

Net % match

Ethylene oxide

+ 2-nitropropane Methyl chloride + Isobutanol

Hexane

Isobutane

Isobutyraldehyde

4-methyldecane

2-methylpentane

Ethylenimine 2,3-dimethylbutane 3,4,5-trimethyl-1-hexene

3-methylhexane + 1-butanol

3-methylpentane

2-methylaziridine

Isocyanatomethane Tolycaine + Propene + Butane

+Acetone

75-21-8

79-46-9

74-87-3 78-83-1

110-54-3

75-28-5

78-84-2

2847-72-5

107-83-5

151-56-4

79-29-8

56728-10-0

589-34-4 71-36-3

96-14-0

75-55-8

624-83-9 3686-58-6 115-07-1 106-97-8

67-64-1

1.12 1.15

1.19 Wine, Solvent,

Bitter 1.19 Alkane

1.23 Pungent, Malt, Green

1.40 1.40 1.40

1.40 1.42

1.52 1.52

Ethereal, Winey

8.51E + 02 7.24E + 00

2.19E+01 1.00E + 01

4.07E-02

Medicine, Fruit Fermented

4.90E-01

Solvent

5.25E + 01 2.04E+02

1.45E + 01

F 1 3 44 45 46 66 3.54E + 06 4.16E+03

G 1 4 44 45 46 43 68 1.75E + 06 2.06E +03

F 2 3 43 41 58 74 1.30E + 04 1.80E + 03

F 1 2 50 52 73 1.00E + 04

F 1 70 4.81E + 04

F 2 6 42 57 43 41 56 39 68 8.76E + 04

F 1 6 43 41 57 42 56 39 82 7.74E + 04 3.54E + 03

F 2 6 42 57 43 41 56 39 82 8.76E + 04 4.00E + 03

F 1 10: 43 42 41 57 72 39 55 56 83 8.96E + 05 8.96E+04

F 2 13: 43 42 41 72 39 57 56 63 83 1.18E + 06 1.18E+05

53 38 73 58 37

F 1 10: 43 42 41 57 72 39 55 56 78 8.96E + 05 2.20E+07

F 2 13: 43 42 41 72 39 57 56 63 77 1.18E + 06 2.89E+07

53 38 73 58 37

F 1 4: 71 57 41 72 67 4.33E + 05

F 2 9: 43 42 41 39 55 85 53 38 69 66 4.19E + 05

F 1 4: 71 57 41 72 97 4.33E + 05

F 2 9: 43 42 41 39 55 85 53 38 69 97 4.19E + 05

F 2 9: 43 42 41 39 55 85 53 38 69 86 3.48E+05

F 2 9: 43 42 41 39 55 85 53 38 69 81 3.48E+05

F 1 68 2.72E+05

F 2 8: 71 43 57 56 70 51 39 86 67 3.94E + 05

F 2 8: 71 43 57 56 70 51 39 86 75 2.78E+05

F 1 6: 43 41 57 42 56 39 66 7.74E + 04 1.58E + 05

F 2 81 1.12E + 04 2.29E+04

G 1 4: 39 41 69 43 72 6.39E + 04 1.30E + 05

F 1 3: 71 56 57 87 5.52E + 04

F 2 88 2.45E+04

F 1 3: 71 56 57 79 5.52E+04

F 2 2: 41 56 80 3.37E+04

F 1 77 1.32E + 04

F 1 1: 86 67 8.96E + 02

F 2 3: 42 39 41 73 3.41E + 04 6.50E + 02

F 1 4: 58 43 42 38 74 1.45E + 05 7.10E + 02

F 2 79 2.36E + 05 1.15E+03

F 1 4: 58 43 42 38 92 1.45E + 05 1.00E + 04

Hydrazine Cyclohexane + Ethylacetate

Propylene glycol

302-01-2 110-82-7 141-78-6

57-55-6

+ Isopropyl alcohol 67-63-0 + Ethanol 64-17-5

+Ace tic anhydride 108-24-7

2.33 2.33 3.66

Pineapple

Ethereal, Fruity, Sweet, Weedy, Green

Alcohol, Musty, Woody

Alcoholic

Sharp, Vinegar

nitrocyclohexane

m-cymene

l-(3-methylphenyl)-

ethanone tert-butyl-benzene 1,2,3,4-tetramethylbenzene

+ p-cymene

Isodurene +Acetic acid

1122-60-7

535-77-3 585-74-0

98-06-6 488-23-3

527-53-7 64-19-7

Gasoline, Sweet

11.35 Solvent, Gasoline, Terpenic Citrus

12.09 Sour Acidic

Nitrogen dioxide + Furfural

Fenbendazole + Propanoic acid

Propanoic acid,

anhydride Benzaldehyde

chloroacetophenone Isobutyrophenone Ethyl cyclohexane Butyric acid

+ Pentanoic acid

2,2-dimethylbutane Methyl benzoate

+Toluene

10102-44-0 98-01-1

43210-67-9 79-09-4

123-62-6

100-52-7

532-27-4

611-70-1 1678-91-7

107-92-6

109-52-4

75-83-2 93-58-3

108-88-3

12.29 12.71

12.98 13.91

14.10 15.20 15.53

15.87 16.26

Bread, Almond, Sweet

Pungent, Rancid, Soy

Almond, Burnt sugar

Rancid, Cheese,

Prune, Lettuce, Herb, Sweet Paint

Sweet, Woody, Almond, Baked bread

Pungent, Acidic, Cheesy, Vinegar

Fruity

Apple blossom Green

Sharp, Acetic, Cheese, Butter, Fruit

Sickening, Putrid, Acidic, Sweaty, Rancid

Phenolic

F 2 5: 43 58 39 37 38 97 3.14E + 05 2.18E + 04

3.00Е + 00 F 1 1: 33 78 1.19E + 03 3.97E + 02

2.19Е+01 G 1 9: 39 84 56 42 55 69 85 50 54 96 2.71E + 05 1.24E + 04

2.63Е + 00 F 2 96 2.41 E +05 9.17E + 04

F 1 2: 43 45 69 5.16E + 04

F 2 3: 45 61 44 65 8.74E + 04

1.02Е + 01 F 1 2: 43 45 69 2.14E + 04 2.09E + 03

2.88Е + 01 F 2 3: 45 61 44 68 6.90E + 04 2.39E + 03

5.89Е-01 F 1 2: 43 42 76 6.24E + 03 1.06E + 04

F 2 4: 43 37 42 38 71 1.43E + 05 2.43E + 05

G 1 1: 43 69 3.64E + 04 6.18E + 04

G 1 3: 83 55 41 74 2.39E + 04

G 1 93 4.08E + 04

G 1 86 2.84E + 04

G 1 88 2.84E + 04

2.63Е-02 F 1 3: 120 119 134 66 2.94E + 04 1.12E + 06

G 1 86 4.08E + 04 1.55E + 06

2.14Е-03 F 1 3: 120 119 134 65 2.94E + 04 1.37E + 07

G 1 91 4.08E + 04 1.91E + 07

F 1 3: 120 119 134 69 2.94E + 04

1.45Е-01 F 1 5: 43 60 41 59 47 97 5.74E + 07 3.97E + 08

F 2 99 2.62E + 05 1.81E + 06

G 1 5: 45 43 60 46 105 100 5.84E + 07 4.04E+08

1.86Е-01 G 1 li 46 76 9.21 E +02 4.95E + 03

7.76Е-01 F 2 93 3.22E + 04 4.15E+04

F 1 3: 267 269 268 66 5.95E + 04

3.55Е-02 F 1 94 9.03E + 04 2.54E + 06

F 2 5: 57 209 193 82 69 68 3.17E+03

G 1 1: 57 66 4.74E + 03

4.17Е-02 G 1 2: 105 77 76 5.40E + 04 1.30E + 06

2.57Е-02 G 1 2: 105 77 77 5.40E + 04 2.10E+06

G 1 2: 105 77 66 3.06E + 04

G 1 1: 83 70 7.33E+04

3.89Е-03 F 1 3: 60 42 37 95 4.20E + 05 1.08E + 08

4.79Е-03 F 1 5: 60 45 73 43 39 89 3.45E + 05 7.22E + 07

F 1 82 1.06E + 04

1.07Е-01 G 1 97 1.74E + 05 1.63E + 06

1.55Е + 00 F 2 80 2.84E + 04 1.84E + 04

Compound

RT Published Descriptors (min) -

Flavornet [7]

TGSC [8]

Published ODT (ppm) Sample Models

- code

LRI & Devos et Odour [6] al. [5]

Net % match

+ Dimethylsulfone Methyl formate Diethyl Phthalate

67-71-0

107-31-3

84-66-2

20.11 Sulfur, Burnt

Sulfurous, Burnt Fruity, Plum

9.33E + 01

F 2 2: 79 62 G 1 1: 60 F 1

96 1.94E + 05

73 1.83E + 03 1.96E + 01

69 9.71E + 03

If two references for ODTs are available, ODT from Devos, et al. [5] is used to calculate OAV. RT=Retention Time. ODT=Odor Detection Threshold. Code, see Section 1.5. Models = significant ions used for identification/semi-quantitation, # before colon is number of significant ions, #'s after colon are m/z. Net % match as calculated using AMDIS and target specialty mass spectral libraries. PAC = Peak Area Counts, and refers to relative abundance as given by the mass spectral detector. OAV = Odor Activity Value, and is calculated as ratio of PAC: OAV. Underlined items highlight the compounds found in Pseudo Scent Heroin. + Compounds indicate confirmation with reference standards, matching retention time and spectra.

Comparing rank of top 10 most concentrated VOCs with the calculated OAV in all marijuana samples. Bolded font signifies 1 g real marijuana (sample code A6/A7). Underlined font signifies 1 g surrogate marijuana (sample code C1-C3).

Compound CAS Sample code Rank conc. Rank OAV Change in ranking

(Rank Conc. - Rank OAV)

Limonene 138-86-3 A 1 1 5 - 4

Limonene 138-86-3 A 2 1 6 - 5

Isobutane 75-28-5 A 3 1 6 -5

Ethylene oxide 75-21-8 A 4 1 17 -16

( + )-sativene 3650-28-0 A 5 1 No ODT

Acetic acid 64-19-7 A 6 1 2 -1

Benzyl alcohol 100-51-6 A 7 1 No ODT

Tyramine 51-67-2 B 1 1 No ODT

p-pinene 18172-67-3 B 2 1 No ODT

Acetic acid 64-19-7 B 3 1 2 -1

Butyl formate 592-84-7 B 4 1 No ODT

Y-terpinene 99-85-4 C 1 1 No ODT

Y-terpinene 99-85-4 C 2 1 No ODT

Camphene 79-92-5 C 3 1 No ODT

Camphene 79-92-5 A 1 2 No ODT

Camphene 79-92-5 A 2 2 No ODT

2-methylpentane 107-83-5 A 3 2 No ODT

Acetone 67-64-1 A 4 2 12 -10

Benzyl alcohol 100-51-6 A 5 2 No ODT

Methylisohexenyl ketone 110-93-0 A 6 2 3 -1

Acetone 67-64-1 A 7 2 21 -19

p-pinene 18172-67-3 B 1 2 No ODT

Myrcene 123-35-3 B 2 2 1 +1

Methylisohexenyl ketone 110-93-0 B 3 2 3 -1

Acetone 67-64-1 B 4 2 14 -12

Ethyl benzene 100-41-4 C 1 2 3 -1

Terpinolene 586-62-9 C 2 2 3 -1

Y-terpinene 99-85-4 C 3 2 No ODT

Isobornyl thiocyanoacetate 115-31-1 A 1 3 No ODT

Isobornyl thiocyanoacetate 115-31-1 A 2 3 No ODT

3,4,5-trimethyl-1-hexene 56728-10-0 A 3 3 No ODT

Limonene 138-86-3 A 4 3 4 -1

Tyramine 51-67-2 A 5 3 No ODT

p-caryophyllene 87-44-5 A 6 3 4 -1

Tyramine 51-67-2 A 7 3 No ODT

Myrcene 123-35-3 B 1 3 1 + 2

Limonene 138-86-3 B 2 3 4 -1

p-caryophyllene 87-44-5 B 3 3 4 -1

3-pentanol 584-02-1 B 4 3 5 -2

m-cymene 535-77-3 C 1 3 No ODT

Ethyl benzene 100-41-4 C 2 3 5 -2

Terpinolene 586-62-9 C 3 3 3 0

p-pinene 18172-67-3 A 1 4 No ODT

Isobutane 75-28-5 A 2 4 13 -9

4-methyldecane 2847-72-5 A 3 4 No ODT

Camphene 79-92-5 A 4 4 No ODT

Isobutane 75-28-5 A 5 4 9 -5

Longifolene 475-20-7 A 6 4 No ODT

Isobutane 75-28-5 A 7 4 22 -18

Ethylene oxide 75-21-8 B 1 4 28 -24

Camphene 79-92-5 B 2 4 No ODT

Longifolene 475-20-7 B 3 4 No ODT

tert-butanol 75-65-0 B 4 4 No ODT

p-cymene 99-87-6 C 1 4 1 + 3

m-cymene 535-77-3 C 2 4 No ODT

m-cymene 535-77-3 C 3 4 No ODT

Isobutane 75-28-5 A 1 5 11 -6

Isobutyraldehyde 78-84-2 A 2 5 3 + 2

Compound CAS Sample code Rank conc. Rank OAV Change in ranking

(Rank Conc. - Rank OAV)

Ethylene oxide 75-21-8 A 3 5 19 -14

2,2,4-trimethylpentane 540-84-1 A 4 5 No ODT

Y-gurjunene 22567-17-5 A 5 5 No ODT

Acetone 67-64-1 A 6 5 22 17

Butane 106-97-8 A 7 5 34 - 29

Benzyl alcohol 100-51-6 B 1 5 No ODT

a-phellandrene 99-83-2 B 2 5 No ODT

Fenchyl alcohol 1632-73-1 B 3 5 No ODT

Propylamine 107-10-8 B 4 5 1 +4

1,2,3,4-tetramethylbenzene 488-23-3 C 1 5 2 + 3

p-cymene 99-87-6 C 2 5 1 +4

p-cymene 99-87-6 C 3 5 1 +4

Isobutyraldehyde 78-84-2 A 1 6 1 + 5

p-pinene 18172-67-3 A 2 6 No ODT

Limonene 138-86-3 A 3 6 4 + 2

Methylene chloride 75-09-2 A 4 6 15 -9

a-humulene 6753-98-6 A 5 6 17 -11

Butane 106-97-8 A 6 6 31 - 25

a-phellandrene 99-83-2 A 7 6 No ODT

Butane 106-97-8 B 1 6 25 -19

a-pinene 80-56-8 B 2 6 5 +1

Butane 106-97-8 B 3 6 35 - 29

Ethylene oxide 75-21-8 B 4 6 23 -17

1-ethyl-3,5-dimethylbenzene 934-74-7 C 1 6 No ODT

1,2,3,4-tetramethylbenzene 488-23-3 C 2 6 2 +4

1,2,3,4-tetramethylbenzene 488-23-3 C 3 6 2 +4

Betahistine 5638-76-6 A 1 7 No ODT

a-pinene 80-56-8 A 2 7 10 -3

Camphene 79-92-5 A 3 7 No ODT

Methylisohexenyl ketone 110-93-0 A 4 7 2 + 5

Valencene 4630-07-3 A 5 7 No ODT

Fenchyl alcohol 1632-73-1 A 6 7 No ODT

S-3-carene 13466-78-9 A 7 7 20 -13

Acetone 67-64-1 B 1 7 17 -10

Benzyl alcohol 100-51-6 B 2 7 No ODT

Acetone 67-64-1 B 3 7 31 -24

Diacetone alcohol 123-42-2 B 4 7 10 -3

Isodurene 527-53-7 C 1 7 No ODT

2-acetyl-6-methyl pyrazine 22047-26-3 C 2 7 No ODT

2-Butanol 78-92-2 C 3 7 4 + 3

a-phellandrene 99-83-2 A 1 8 No ODT

Terpinolene 586-62-9 A 2 8 8 0

Isobutyraldehyde 78-84-2 A 3 8 2 +6

2-butanone 78-93-3 A 4 8 13 -5

3,4,5-trimethyl-1-hexene 56728-10-0 A 5 8 No ODT

a-humulene 6753-98-6 A 6 8 8 0

a-humulene 6753-98-6 A 7 8 8 0

Isobutane 75-28-5 B 1 8 15 -7

Isobutane 75-28-5 B 2 8 12 -4

a-humulene 6753-98-6 B 3 8 9 -1

1-butanol 71-36-3 B 4 8 8 0

Dihydromethylcyclopentapyrazine 23747-48-0 C 1 8 No ODT

Isopropyl alcohol 67-63-0 C 2 8 15 -7

Ethyl lactate 97-64-3 C 3 8 6 + 2

Sabinene 3387-41-5 A 1 9 No ODT

a-terpinene 99-86-5 A 2 9 No ODT

Myrcene 123-35-3 A 3 9 1 + 8

Methyl acetate 79-20-9 A 4 9 No ODT

4-methyldecane 2847-72-5 A 5 9 No ODT

Methyl acetate 79-20-9 A 6 9 No ODT

Compound CAS Sample code Rank conc. Rank OAV Change in ranking (Rank Conc. - Rank OAV)

p-caryophyllene 87-44-5 A 7 9 5 +4

Limonene 138-86-3 B 1 9 6 + 3

Isobutyraldehyde 78-84-2 B 2 9 3 + 6

Alloaromadendrene 25246-27-9 B 3 9 No ODT

p-caryophyllene 87-44-5 B 4 9 2 + 7

Ethyl lactate 97-64-3 C 1 9 8 +1

Ethyl lactate 97-64-3 C 2 9 10 -1

5-3-carene 13466-78-9 C 3 9 12 - 3

p-caryophyllene 87-44-5 A 1 10 4 + 6

(+ )-4-Carene 29050-33-7 A 2 10 16 -6

a-terpinyl acetate 80-26-2 A 3 10 No ODT

Fenchyl alcohol 1632-73-1 A 4 10 No ODT

Benzaldehyde 100-52-7 A 5 10 14 -4

Valencene 4630-07-3 A 6 10 No ODT

2-chloroacetophenone 532-27-4 A 7 10 3 + 7

Camphene 79-92-5 B 1 10 No ODT

Tyramine 51-67-2 B 2 10 No ODT

Isobornyl thiocyanoacetate 115-31-1 B 3 10 No ODT

Longifolene 475-20-7 B 4 10 No ODT

5-3-carene 13466-78-9 C 1 10 14 -4

Propylene glycol 57-55-6 C 2 10 No ODT

a-terpinene 99-86-5 C 3 10 No ODT

Sample code, see Section 1.5, corresponding to sample identification. ODT=odor detection threshold from Devos et al. [5].

Table 7

Comparing rank of top 10 most concentrated VOCs with the calculated OAV in all cocaine samples. Bolded font signifies 1 g real cocaine (sample code D4/D5). Underlined font signifies 1 g surrogate cocaine (sample code E1).

Compound CAS Sample Code Rank conc. Rank OAV Change in ranking

(Rank Conc. - Rank OAV)

Isobutanol 78-83-1 D 1 1 37 - 36

Isobutyraldehyde 78-84-2 D 2 1 1 0

Acetic acid 64-19-7 D 3 1 2 -1

Acetic acid 64-19-7 D 4 1 1 0

Acetic acid 64-19-7 D 5 1 1 0

Methyl benzoate 93-58-3 E 1 1 1 0

n-Propyl acetate 109-60-4 D 1 2 8 -6

Isobutane 75-28-5 D 2 2 7 -5

n-Propyl acetate 109-60-4 D 3 2 9 -7

Ethylene oxide 75-21-8 D 4 2 23 - 21

n-Propyl acetate 109-60-4 D 5 2 2 0

Isobutyrophenone 611-70-1 E 1 2 12 -10

Acetone 67-64-1 D 1 3 20 -17

4-methyldecane 2847-72-5 D 2 3 17 -14

Phenylethyl alcohol 60-12-8 D 3 3 1 + 2

n-Propyl acetate 109-60-4 D 4 3 4 -1

Ethylacetate 141-78-6 D 5 3 10 -7

Ethylene oxide 75-21-8 E 1 3 8 -5

Butane 106-97-8 D 1 4 30 - 26

2-methylpentane 107-83-5 D 2 4 18 -14

Toluene 108-88-3 D 3 4 10 -6

Ethylacetate 141-78-6 D 4 4 8 -4

2-butanone 78-93-3 D 5 4 12 -8

2-chloroacetophenone 532-27-4 E 1 4 3 +1

Tetradecane 629-59-4 D 1 5 38 -33

Compound CAS Sample Code Rank conc. Rank OAV Change in ranking (Rank Conc. - Rank OAV)

3,4,5-trimethyl-l-hexene 56728-10-0 D 2 5 19 -14

2-chloroacetophenone 532-27-4 D 3 5 3 + 2

Diacetone alcohol 123-42-2 D 4 5 7 -2

Diacetone alcohol 123-42-2 D 5 5 8 -3

Dodecane 112-40-3 E 1 5 6 -1

Ethylacetate 141-78-6 D 1 6 10 -4

Isopropyl alcohol 67-63-0 D 2 6 9 -3

Benzaldehyde 100-52-7 D 3 6 4 +2

Acetone 67-64-1 D 4 6 14 -8

Acetone 67-64-1 D 5 6 18 -12

Ethyl octanoate 106-32-1 E 1 6 2 +4

Propanoic acid 79-09-4 D 1 7 1 +6

Ethanol 64-17-5 D 2 7 11 -4

2-ethylhexanol 104-76-7 D 3 7 7 0

1,2-diethyl hydrazine 1615-80-1 D 4 7 29 - 22

Ethyl lactate 97-64-3 D 5 7 13 -6

Decane 124-18-5 E 1 7 7 0

Methyl benzoate 93-58-3 D 1 8 5 +3

Propylene glycol 57-55-6 D 2 8 20 -12

2-butanone 78-93-3 D 3 8 18 -10

Isopropyl alcohol 67-63-0 D 4 8 16 -8

Hexane 110-54-3 D 5 8 21 -13

l-undecanol 112-42-5 E 1 8 5 +3

2-chloroacetophenone 532-27-4 D 1 9 2 +7

Acetone 67-64-1 D 2 9 10 -1

Ethylacetate 141-78-6 D 3 9 13 -4

Propylene glycol 57-55-6 D 4 9 30 - 21

Methyl thiocyanate 556-64-9 D 5 9 5 +4

Cyclohexane 110-82-7 E 1 9 11 -2

Isobutyrophenone 611-70-1 D 1 10 39 - 29

methylhydrazine 60-34-4 D 2 10 21 -11

Isobutyraldehyde 78-84-2 D 3 10 5 +5

2-Hydroxyethylhydrazine 109-84-2 D 4 10 31 - 21

Isopropyl alcohol 67-63-0 D 5 10 20 -10

Acetone 67-64-1 E 1 10 10 0

Code, see Section 1.5, corresponding to sample identification. ODT=odor detection threshold from Devos et al., [5].

Comparing rank of top 10 most concentrated VOCs with the calculated OAV in all heroin samples. Bolded font signifies 1 g real heroin (sample code F1/F2). Underlined font signifies 1 g surrogate marijuana (sample code G1).

Compound CAS Sample Code Rank conc. Rank OAV Change in ranking (Rank Conc. - Rank OAV)

Acetic acid 64-19-7 F 1 1 1 0

Isobutyraldehyde 78-84-2 F2 1 1 0

Acetic acid 64-19-7 G 1 1 1 0

Ethylene oxide 75-21-8 F 1 2 12 -10

Isobutane 75-28-5 F2 2 4 -2

Ethylene oxide 75-21-8 G 1 2 11 - 9

Isobutyraldehyde 78-84-2 F 1 3 4 -1

4-methyldecane 2847-72-5 F2 3 No ODT

Cvclohexane 110-82-7 G 1 3 9 - 6

Isobutane 75-28-5 F 1 4 9 - 5

2-methylpentane 107-83-5 F2 4 No ODT

Methyl benzoate 93-58-3 G 1 4 4 0

4-methyldecane 2847-72-5 F 1 5 No ODT

3,4,5-trimethyl-1-hexene 56728-10-0 F2 5 No ODT

Ethyl cvclohexane 1678-91-7 G 1 5 No ODT

2-methylpentane 107-83-5 F 1 6 No ODT

Ethylenimine 151-56-4 F2 6 No ODT

1-butanol 71-36-3 G 1 6 7 -1

Butyric acid 107-92-6 F 1 7 2 + 5

2,3-dimethylbutane 79-29-8 F2 7 No ODT

2-chloroacetophenone 532-27-4 G 1 7 3 + 4

Pentanoic acid 109-52-4 F 1 8 3 + 5

Acetone 67-64-1 F2 8 8 0

Benzaldehvde 100-52-7 G 1 8 6 + 2

3,4,5-trimethyl-1-hexene 56728-10-0 F 1 9 No ODT

3-methylhexane 589-34-4 F2 9 No ODT

p-cvmene 99-87-6 G 1 9 2 + 7

Acetone 67-64-1 F 1 10 11 -1

Acetic acid 64-19-7 F2 10 2 + 8

1.2,3,4-tetramethvlbenzene 488-23-3 G 1 10 5 + 5

Code, see Section 1.5, corresponding to sample identification. ODT=odor detection threshold from Devos et al. [5].

Acknowledgments

The authors would like to acknowledge Iowa Division of Criminal Investigation, Drug Identification Section, for providing samples tested in this study.

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