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 | CAS | RT (min) |
Published descriptors |
Published ODT (ppm) |
Sample code | Models | Net % match | PAC | OAV | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Flavornet[7] | TGSC[8] | LRI & Odor[6] | Devos et al.[5] | ||||||||||
| 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 38 71 51 | 85 | 3.13E+06 | 3.13E+05 | ||||||||
| 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, Ether | Pungent, Ethereal, Aldehydic, Fruity | 1.50E-02 | 1.86E-01 | D | 1 | 2: 44 43 | 81 | 3.01E+04 | 1.61E+05 | |
| 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 67 42 72 44 114 | 84 | 8.36E+05 | |||||||||
| D | 4 | 2: 42 70 | 65 | 2.98E+05 | |||||||||
| 2-methylpentane | 107-83-5 | 1.39 | 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 | |||||||||
| 2,3-dimethylbutane | 79-29-8 | 1.40 | 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 | |||||||||
| Hexane | 110-54-3 | 1.44 | Alkane | 2.19E+01 | D | 1 | 2: 43 42 | 96 | 1.06E+05 | 4.83E+03 | |||
| D | 2 | 4: 43 42 56 41 | 83 | 7.76E+04 | 3.55E+03 | ||||||||
| D | 3 | 9: 57 43 41 56 86 39 58 55 70 | 99 | 2.29E+06 | 1.05E+05 | ||||||||
| D | 4 | 90 | 4.09E+05 | 1.87E+04 | |||||||||
| D | 5 | 4: 57 56 41 86 | 90 | 3.60E+05 | 1.64E+04 | ||||||||
| Cyclopentane | 287-92-3 | 1.45 | Petroleum | D | 4 | 3: 55 70 53 | 77 | 3.85E+04 | |||||
| D | 5 | 2: 42 55 | 83 | 2.96E+04 | |||||||||
| 2-methylaziridine | 75-55-8 | 1.45 | 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 | ||||||||||
| 3-methylpentane | 96-14-0 | 1.45 | 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 | |||||||||
| Isocyanatomethane | 624-83-9 | 1.46 | 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 | |||||||||
| 2-hydroxy propanenitrile | 78-97-7 | 1.48 | D | 3 | 9: 43 56 42 53 55 87 54 85 50 | 73 | 8.86E+05 | ||||||
| D | 5 | 2: 56 55 | 65 | 8.32E+04 | |||||||||
| 3,4,5-trimethyl-1-hexene | 56728-10-0 | 1.51 | 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 | ||||||||||
| D | 4 | 2: 42 70 | 68 | 2.98E+05 | |||||||||
| D | 5 | 3: 43 57 71 | 68 | 1.72E+05 | |||||||||
| +Propanal | 123-38-6 | 1.57 | Solvent, Pungent | Earthy, Alcohol, Wine, Whiskey, Cocoa, Nutty | 1.00E-02 | 2.69E-02 | D | 1 | 3: 58 57 41 | 68 | 1.47E+04 | 5.46E+05 | |
| +Acetic anhydride | 108-24-7 | 1.62 | Sharp, Vinegar | 5.89E-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 | 1: 43 | 65 | 1.08E+03 | 1.83E+03 | ||||||||
| 2,2,4,4-tetramethyl-3-pentanone | 815-24-7 | 1.65 | D | 1 | 4: 57 85 43 99 | 68 | 1.41E+05 | ||||||
| D | 3 | 5: 112 57 85 41 55 | 75 | 1.28E+05 | |||||||||
| 2-methyl-2-propanamine | 75-64-9 | 1.65 | D | 4 | 4: 41 57 37 85 | 91 | 1.22E+05 | ||||||
| 2,2,4,4-tetramethyl-3-pentanone | 815-24-7 | 1.65 | D | 4 | 4: 41 57 37 85 | 73 | 3.53E+04 | ||||||
| +Acetone | 67-64-1 | 1.66 | Solvent | 1.45E+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 | 7.11E+02 | ||||||||
| +Methyl acetate | 79-20-9 | 1.68 | Ethereal | 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 | |||||||||
| +Acrolein | 107-02-8 | 1.71 | Almond, Cherry | 1.74E-01 | D | 3 | 1: 56 | 66 | 6.09E+04 | 3.50E+05 | |||
| +Propene | 115-07-1 | 1.71 | 5.25E+01 | D | 3 | 3: 41 39 42 | 77 | 3.28E+04 | 6.25E+02 | ||||
| Methacrylic anhydride | 760-93-0 | 1.71 | D | 3 | 3: 41 39 42 | 75 | 2.28E+04 | ||||||
| Isobutyraldehyde | 78-84-2 | 1.76 | Pungent, Malt, Green | Spicy | 4.07E-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 38 71 51 | 78 | 3.13E+06 | 7.68E+07 | ||||||||
| 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 | ||||||||
| 1-(ethenyloxy)-butane | 111-34-2 | 1.89 | D | 3 | 5: 53 100 70 86 57 | 69 | 6.85E+05 | ||||||
| +2,4-Pentanedione | 123-54-6 | 1.91 | 3.16E-02 | D | 4 | 69 | 1.34E+04 | 4.25E+05 | |||||
| Mefruside | 7195-27-9 | 1.91 | D | 4 | 71 | 1.34E+04 | |||||||
| Cyclohexane | 110-82-7 | 1.92 | 2.19E+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 | ||||||||
| 2,3,4-trimethylpentane | 565-75-3 | 1.98 | D | 3 | 5: 70 57 39 55 84 | 74 | 4.45E+05 | ||||||
| (S)-2-propylpiperidine | 458-88-8 | 1.99 | E | 1 | 66 | 3.60E+03 | |||||||
| 2-ethyl-1-butanol | 97-95-0 | 2.00 | Sweet, Musty, Alcoholic | 2.34E-01 | D | 4 | 3: 84 70 39 | 75 | 1.29E+05 | 5.52E+05 | |||
| D | 5 | 74 | 3.28E+04 | 1.40E+05 | |||||||||
| +Cyclohexanone | 108-94-1 | 2.17 | Minty, Acetone | 7.08E-01 | D | 4 | 4: 41 55 98 72 | 65 | 9.49E+03 | 1.34E+04 | |||
| Nimorazole | 6506-37-2 | 2.19 | D | 3 | 1: 100 | 72 | 8.60E+03 | ||||||
| 2-(diethylamino)-1-phenyl-1-propanone | 90-84-6 | 2.19 | D | 3 | 1: 100 | 66 | 8.60E+03 | ||||||
| +Heptane | 142-82-5 | 2.22 | Alkane | Sweet, Ethereal | 9.77E+00 | D | 3 | 12: 43 71 41 100 56 55 70 54 39 42 85 40 | 98 | 1.40E+06 | 1.43E+05 | ||
| +2-methyl-3-pentanone | 565-69-5 | 2.22 | Mint | Mint | D | 4 | 3: 100 57 41 | 67 | 1.24E+04 | ||||
| 1,2-diethyl hydrazine | 1615-80-1 | 2.31 | D | 4 | 6: 88 70 89 73 87 60 | 73 | 5.77E+05 | ||||||
| +Ethylacetate | 141-78-6 | 2.31 | Pineapple | Ethereal, Fruity, Sweet, Weedy, Green | 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 87 41 | 99 | 3.29E+06 | 1.25E+06 | ||||||||
| D | 5 | 7: 70 88 73 42 74 62 59 | 99 | 2.31E+06 | 8.80E+05 | ||||||||
| +2-butanone | 78-93-3 | 2.33 | Ether | Ethereal, Fruity, Camphor | 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 | ||||||||
| Methyl thiocyanate | 556-64-9 | 2.33 | Sulfur | Sulfury, Onion | 1.55E-01 | D | 5 | 4: 42 73 46 60 | 66 | 3.15E+05 | 2.03E+06 | ||
| +Ethanol | 64-17-5 | 2.34 | Sweet | Alcoholic | 2.88E+01 | D | 1 | 2: 45 73 | 87 | 4.09E+05 | 1.42E+04 | ||
| D | 2 | 98 | 1.58E+05 | 5.47E+03 | |||||||||
| +Isopropyl alcohol | 67-63-0 | 2.34 | Alcohol, Musty, Woody | 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 | |||||||||
| +Formic acid | 64-18-6 | 2.34 | Acetic | 2.82E+01 | D | 1 | 2: 45 73 | 78 | 1.00E+06 | 3.56E+04 | |||
| D | 2 | 70 | 8.70E+04 | 3.09E+03 | |||||||||
| Nitrogen dioxide | 10102-44-0 | 2.34 | 1.86E-01 | D | 1 | 1: 46 | 75 | 1.36E+05 | 7.28E+05 | ||||
| D | 5 | 2: 46 47 | 76 | 6.16E+03 | 3.31E+04 | ||||||||
| methylhydrazine | 60-34-4 | 2.35 | D | 1 | 1: 46 | 78 | 1.95E+05 | ||||||
| D | 2 | 2: 45 46 | 77 | 9.05E+04 | |||||||||
| Acetic acid ethenyl ester | 108-05-4 | 2.41 | D | 5 | 1: 86 | 68 | 8.39E+04 | ||||||
| +Methylene chloride | 75-09-2 | 2.41 | 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 | ||||||||
| Tolycaine | 3686-58-6 | 2.43 | D | 5 | 3: 86 47 35 | 67 | 2.41E+04 | ||||||
| +2-Pentanone | 107-87-9 | 2.43 | Ether, Fruit | Sweet, Fruity, Ethereal, Wine, Banana, Woody | 1.55E+00 | D | 5 | 4: 86 49 84 43 | 72 | 6.97E+04 | 4.50E+04 | ||
| Amitrole | 61-82-5 | 2.49 | D | 3 | 3: 84 46 57 | 79 | 2.35E+04 | ||||||
| Piperoxan | 59-39-2 | 2.60 | D | 3 | 5: 98 85 84 69 82 | 67 | 3.15E+04 | ||||||
| Methyl cyclohexane | 108-87-2 | 2.61 | D | 3 | 5: 83 56 41 69 39 | 94 | 1.24E+05 | ||||||
| D | 4 | 5: 98 55 83 82 56 | 84 | 1.14E+05 | |||||||||
| D | 5 | 4: 83 69 82 55 | 75 | 2.64E+04 | |||||||||
| +n-Propyl acetate | 109-60-4 | 2.68 | Fruit, Apple, Banana | Solvent, Celery, Fruity, Fusel, Raspberry, Pear | 5.75E-01 | D | 1 | 9: 43 61 70 73 62 71 60 89 55 | 69 | 4.99E+06 | 8.68E+06 | ||
| D | 3 | 9: 41 33 59 60 39 72 57 74 35 | 97 | 6.43E+06 | 1.12E+07 | ||||||||
| D | 4 | 10: 43 61 42 70 88 45 73 62 87 41 | 69 | 3.29E+06 | 5.71E+06 | ||||||||
| D | 5 | 7: 70 88 73 42 74 62 59 | 69 | 2.31E+06 | 4.02E+06 | ||||||||
| +1-Heptanol | 111-70-6 | 2.77 | Chemical, Green | Musty, Leafy, Violet, Herbal, Green, Sweet, Woody, Peony | 2.51E-02 | D | 3 | 73 | 3.82E+04 | 1.52E+06 | |||
| Ethanedinitrile | 460-19-5 | 3.00 | D | 5 | 2: 52 61 | 74 | 1.75E+03 | ||||||
| Benzene | 71-43-2 | 3.02 | Aromatic | 3.63E+00 | D | 1 | 93 | 1.32E+05 | 3.64E+04 | ||||
| D | 3 | 4: 78 50 77 79 | 74 | 2.71E+04 | 7.47E+03 | ||||||||
| 2,5-dimethyl hexane | 592-13-2 | 3.17 | D | 3 | 6: 70 53 43 39 99 56 | 84 | 9.76E+05 | ||||||
| 3-methylheptane | 589-81-1 | 3.35 | D | 3 | 93 | 1.29E+05 | |||||||
| Sorbic Acid | 110-44-1 | 3.56 | D | 3 | 67 | 6.14E+04 | |||||||
| +Isothiocyanato methane | 556-61-6 | 3.76 | Pungent, Mustard, Horseradish | D | 3 | 4: 73 40 72 63 | 67 | 9.72E+05 | |||||
| Chloroform | 67-66-3 | 3.77 | D | 4 | 4: 83 48 61 85 | 79 | 2.12E+05 | ||||||
| D | 5 | 79 | 7.16E+04 | ||||||||||
| Ethylenediamine | 107-15-3 | 3.93 | D | 1 | 68 | 9.65E+04 | |||||||
| +1,1-dimethyl-hydrazine | 57-14-7 | 3.95 | D | 1 | 3: 59 42 60 | 74 | 2.19E+04 | ||||||
| D | 2 | 79 | 4.75E+04 | ||||||||||
| 3-pentanol | 584-02-1 | 3.95 | Fruit | Herbal | 4.68E-01 | D | 2 | 66 | 4.75E+04 | 1.02E+05 | |||
| Hydrazine | 302-01-2 | 3.96 | 3.00E+00 | D | 1 | 79 | 1.44E+04 | 4.79E+03 | |||||
| D | 2 | 1: 33 | 77 | 1.47E+03 | 4.89E+02 | ||||||||
| D | 3 | 1: 33 | 78 | 8.97E+04 | 2.99E+04 | ||||||||
| D | 4 | 2: 111 33 | 78 | 6.05E+03 | 2.02E+03 | ||||||||
| +Octane | 111-65-9 | 4.00 | Alkane | Gasoline | 5.75E+00 | D | 3 | 91 | 1.90E+05 | 3.30E+04 | |||
| Tetrahydrofurfuryl acetate | 637-64-9 | 4.07 | Sweet, Fruity, Brown, Rum, Ether, Caramel | D | 3 | 2: 71 39 | 77 | 1.98E+05 | |||||
| Isobutyl acetate | 110-19-0 | 4.86 | Fruit, Apple, Banana | Sweet, Fruity, Ethereal, Banana, Tropical | 4.79E-01 | D | 1 | 91 | 2.03E+05 | 4.24E+05 | |||
| +Isobutyric acid | 79-31-2 | 4.88 | Rancid, Butter, Cheese | 1.95E-02 | D | 1 | 2: 43 41 | 72 | 2.84E+05 | 1.46E+07 | |||
| +Toluene | 108-88-3 | 5.05 | Paint | Sweet | 1.55E+00 | D | 3 | 16: 91 65 93 89 39 50 38 62 77 43 45 74 90 61 46 88 | 100 | 5.76E+06 | 3.72E+06 | ||
| +Phenylethyl alcohol | 60-12-8 | 5.05 | Honey, Spice, Rose, Lilac | Floral | 1.70E-02 | D | 3 | 16: 91 65 93 89 39 50 38 62 77 43 45 74 90 61 46 88 | 75 | 5.76E+06 | 3.39E+08 | ||
| +1-butanol | 71-36-3 | 6.15 | Medicine, Fruit | Fermented | 4.90E-01 | D | 1 | 80 | 7.81E+03 | 1.59E+04 | |||
| D | 2 | 4: 43 42 56 41 | 68 | 7.76E+04 | 1.58E+05 | ||||||||
| D | 5 | 73 | 1.90E+04 | 3.88E+04 | |||||||||
| +Isobutanol | 78-83-1 | 6.17 | Wine, Solvent, Bitter | Ethereal, Winey | D | 1 | 18: 43 41 42 33 39 74 40 72 56 57 38 59 44 53 73 60 51 37 | 97 | 1.29E+07 | ||||
| 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 | |||||||||
| Propanoic acid, anhydride | 123-62-6 | 6.49 | D | 2 | 1: 57 | 69 | 2.88E+04 | ||||||
| D | 3 | 1: 57 | 76 | 8.26E+04 | |||||||||
| D | 5 | 1: 57 | 65 | 3.15E+04 | |||||||||
| 4-methyl-3-penten-2-one | 141-79-7 | 6.65 | Sweet, Chemical | Pungent, Earthy, Vegetable, Acrylic | 5.62E-02 | D | 3 | 5: 83 56 41 69 39 | 79 | 1.24E+05 | 2.21E+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 | ||||||||
| +Decane | 124-18-5 | 6.66 | Alkane | 7.41E-01 | D | 3 | 69 | 6.62E+04 | 8.93E+04 | ||||
| E | 1 | 82 | 3.45E+04 | 4.66E+04 | |||||||||
| +Isoamyl alcohol | 123-51-3 | 7.52 | Whiskey, Malt, Burnt | Fusel oil, Alcoholic, Whiskey, Fruity, Banana | 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 | ||||||||
| Amyl alcohol | 71-41-0 | 7.54 | Balsamic | Fusel, Oil, Sweet, Balsam | 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 | ||||||||
| +p-xylene | 106-42-3 | 7.65 | 4.90E-01 | D | 3 | 2: 91 105 | 83 | 8.07E+04 | 1.65E+05 | ||||
| α-pinene | 80-56-8 | 7.90 | Pine, Turpentine | Herbal | 6.92E-01 | D | 1 | 75 | 1.18E+04 | 1.70E+04 | |||
| α-phellandrene | 99-83-2 | 7.91 | Turpentine, Mint, Spice | Terpenic | D | 1 | 79 | 1.18E+04 | |||||
| +Camphene | 79-92-5 | 10.21 | Camphor | Woody | D | 1 | 67 | 1.18E+04 | |||||
| p-ethyltoluene | 622-96-8 | 10.25 | D | 3 | 5: 120 105 91 155 136 | 76 | 4.89E+04 | ||||||
| 2-ethyltoluene | 611-14-3 | 10.61 | D | 3 | 4: 105 154 77 91 | 75 | 5.10E+04 | ||||||
| 2,2,5-trimethylhexane | 3522-94-9 | 10.67 | D | 3 | 7: 57 70 112 83 69 72 155 | 84 | 8.52E+05 | ||||||
| +1-hexanol | 111-27-3 | 10.73 | Resin, Flower, Green | Herbal | 4.37E-02 | D | 5 | 4: 69 56 41 42 | 66 | 7.45E+04 | 1.71E+06 | ||
| Diacetone alcohol | 123-42-2 | 10.79 | 8.91E-01 | D | 1 | 89 | 1.90E+05 | 2.14E+05 | |||||
| D | 4 | 10: 43 59 58 42 41 57 98 38 45 61 | 93 | 2.46E+06 | 2.76E+06 | ||||||||
| D | 5 | 7: 43 59 58 39 55 207 53 | 92 | 1.22E+06 | 1.37E+06 | ||||||||
| 1,3,5-trimethylbenzene | 108-67-8 | 11.02 | D | 3 | 7: 105 119 120 106 43 77 102 | 83 | 1.34E+05 | ||||||
| +Piperidine | 110-89-4 | 11.20 | Animal | 3.72E-01 | D | 3 | 79 | 1.29E+05 | 3.46E+05 | ||||
| 2,4,5-trimethylbenzenamine | 137-17-7 | 11.30 | D | 3 | 1: 120 | 73 | 1.13E+05 | ||||||
| +Durene | 95-93-2 | 11.36 | Rancid, Sweet | Rancid | 2.63E-02 | D | 1 | 2: 134 119 | 67 | 3.08E+04 | 1.17E+06 | ||
| Isodurene | 527-53-7 | 11.37 | D | 1 | 2: 134 119 | 68 | 1.76E+04 | ||||||
| D | 3 | 2: 119 134 | 70 | 4.14E+04 | |||||||||
| 1-ethyl-2,4-dimethylbenzene | 874-41-9 | 11.38 | D | 3 | 2: 119 134 | 70 | 8.63E+04 | ||||||
| 1,2,3,4-tetramethylbenzene | 488-23-3 | 11.38 | Gasoline, Sweet | 2.63E-02 | D | 1 | 78 | 2.05E+04 | 7.81E+05 | ||||
| D | 3 | 2: 119 134 | 65 | 8.63E+04 | 3.28E+06 | ||||||||
| +p-cymene | 99-87-6 | 11.38 | Solvent, Gasoline, Citrus | Terpenic | 2.14E-03 | D | 1 | 81 | 2.05E+04 | 9.61E+06 | |||
| D | 3 | 2: 119 134 | 67 | 8.63E+04 | 4.04E+07 | ||||||||
| N,N-dimethylbenzenamine | 121-69-7 | 11.41 | D | 3 | 9: 120 105 121 103 79 91 97 77 122 | 82 | 2.62E+05 | ||||||
| 3-phenyl propyl isobutyrate | 103-58-2 | 11.41 | Sweet, Fruity, Balsam | D | 3 | 3: 118 117 141 | 69 | 1.09E+04 | |||||
| 3-phenyl propyl acetate | 122-72-5 | 11.41 | Sweet, Balsam, Storax, Spicy, Cinnamon | D | 3 | 3: 118 117 141 | 67 | 1.09E+04 | |||||
| 2,4,6-trimethylbenzenamine | 88-05-1 | 11.42 | D | 1 | 84 | 8.19E+04 | |||||||
| D | 3 | 1: 120 | 71 | 1.13E+05 | |||||||||
| p-aminotoluene | 106-49-0 | 11.53 | D | 3 | 4: 107 43 106 93 | 66 | 4.93E+04 | ||||||
| 3,5-dimethylbenzenamine | 108-69-0 | 12.00 | D | 3 | 78 | 1.88E+05 | |||||||
| 2,4,6-trimethylpyridine | 108-75-8 | 12.00 | D | 3 | 7: 120 121 77 56 66 57 122 | 73 | 3.46E+05 | ||||||
| +Acetic acid | 64-19-7 | 12.10 | Sour | Acidic | 1.45E-01 | D | 3 | 5: 43 60 42 41 61 | 99 | 4.73E+07 | 3.27E+08 | ||
| D | 4 | 100 | 7.03E+07 | 4.87E+08 | |||||||||
| D | 5 | 6: 45 43 40 62 56 47 | 100 | 5.47E+07 | 3.78E+08 | ||||||||
| +o-xylene | 95-47-6 | 13.02 | Geranium | Geranium | 8.51E-01 | D | 3 | 73 | 6.49E+03 | 7.63E+03 | |||
| Benzo[b]thiophene | 95-15-8 | 13.39 | Solvent, Rubbery, Earthy | D | 1 | 1: 134 | 65 | 5.14E+04 | |||||
| p-Hydroxyamphetamine acetate | 96750-10-6 | 13.39 | D | 1 | 66 | 5.86E+04 | |||||||
| +Nonanal | 124-19-6 | 13.64 | Fat, Citrus, Green | Aldehydic | 1.00E-03 | 2.24E-03 | D | 1 | 69 | 1.28E+04 | 5.73E+06 | ||
| E | 1 | 67 | 9.94E+03 | 4.44E+06 | |||||||||
| +2-ethylhexanol | 104-76-7 | 13.81 | Rose, Green | Citrus | 2.45E-01 | D | 1 | 88 | 2.79E+05 | 1.14E+06 | |||
| D | 3 | 14: 42 98 70 112 39 58 113 84 69 72 54 68 99 51 | 98 | 4.65E+06 | 1.90E+07 | ||||||||
| +Methyl vinyl ketone | 78-94-4 | 13.90 | Sweet | D | 1 | 3: 41 70 55 | 69 | 6.55E+04 | |||||
| +Propanoic acid | 79-09-4 | 13.90 | Pungent, Rancid, Soy | Pungent, Acidic, Cheesy, Vinegar | 3.55E-02 | D | 1 | 9: 74 44 55 38 56 57 46 37 58 | 67 | 1.92E+06 | 5.40E+07 | ||
| D | 4 | 2: 73 74 | 94 | 2.04E+05 | 5.76E+06 | ||||||||
| D | 5 | 96 | 8.40E+04 | 2.37E+06 | |||||||||
| Propylene glycol | 57-55-6 | 13.99 | D | 1 | 2: 45 73 | 66 | 4.09E+05 | ||||||
| D | 2 | 74 | 1.58E+05 | ||||||||||
| D | 4 | 96 | 5.72E+05 | ||||||||||
| D | 5 | 2: 45 55 | 93 | 2.58E+05 | |||||||||
| +Benzaldehyde | 100-52-7 | 14.08 | Almond, Burnt sugar | Fruity | 3.00E-03 | 4.17E-02 | D | 1 | 97 | 7.61E+05 | 1.83E+07 | ||
| D | 2 | 4: 77 105 106 51 | 88 | 3.14E+04 | 7.52E+05 | ||||||||
| D | 3 | 10: 107 76 74 52 39 49 108 73 37 64 | 98 | 4.88E+06 | 1.17E+08 | ||||||||
| D | 4 | 6: 105 77 106 51 50 52 | 95 | 2.19E+05 | 5.25E+06 | ||||||||
| D | 5 | 90 | 3.95E+04 | 9.47E+05 | |||||||||
| Indane | 496-11-7 | 14.10 | D | 3 | 3: 118 117 141 | 67 | 1.09E+04 | ||||||
| Isobutyrophenone | 611-70-1 | 14.10 | Green | D | 1 | 13: 105 77 51 78 106 74 75 49 38 50 76 52 39 | 76 | 1.35E+06 | |||||
| E | 1 | 7: 37 105 119 121 118 93 62 | 80 | 4.77E+06 | |||||||||
| +Nonane | 111-84-2 | 14.13 | Alkane | Gasoline | 1.26E+00 | D | 3 | 86 | 5.80E+04 | 4.61E+04 | |||
| 2-chloroacetophenone | 532-27-4 | 14.14 | Apple blossom | 2.57E-02 | D | 1 | 13: 105 77 51 78 106 74 75 49 38 50 76 52 39 | 87 | 1.35E+06 | 5.26E+07 | |||
| D | 2 | 76 | 4.04E+04 | 1.57E+06 | |||||||||
| D | 3 | 10: 107 76 74 52 39 49 108 73 37 64 | 76 | 4.88E+06 | 1.90E+08 | ||||||||
| D | 4 | 6: 105 77 106 51 50 52 | 74 | 2.19E+05 | 8.52E+06 | ||||||||
| D | 5 | 69 | 3.95E+04 | 1.54E+06 | |||||||||
| E | 1 | 7: 37 105 119 121 118 93 62 | 92 | 3.56E+05 | 1.38E+07 | ||||||||
| +Undecane | 1120-21-4 | 14.14 | Alkane | 1.17E+00 | D | 3 | 5: 127 53 55 39 72 | 78 | 9.14E+05 | 7.78E+05 | |||
| 2,2-dimethylbutane | 75-83-2 | 14.15 | D | 3 | 3: 41 71 56 | 84 | 2.69E+05 | ||||||
| +Dodecane | 112-40-3 | 14.15 | Alkane | Alkane | 2.04E+00 | E | 1 | 95 | 2.59E+05 | 1.27E+05 | |||
| +Tridecane | 629-50-5 | 14.17 | Alkane | Alkane | 2.14E+00 | D | 1 | 8: 41 56 57 86 85 99 112 70 | 74 | 3.03E+05 | 1.42E+05 | ||
| D | 3 | 8: 85 127 57 55 82 70 128 126 | 76 | 6.23E+05 | 2.92E+05 | ||||||||
| Octyl acetate | 112-14-1 | 14.20 | Green, Earthy, Mushroom, Herbal, Waxy | 3.98E-03 | D | 1 | 4: 56 57 55 43 | 76 | 7.44E+04 | 1.87E+07 | |||
| N-Nitrosodimethylamine | 62-75-9 | 14.66 | D | 5 | 3: 74 43 57 | 70 | 2.72E+05 | ||||||
| +Ethyl lactate | 97-64-3 | 14.90 | Fruit | Sharp, Tart, Fruity, Buttery, Butterscotch | 1.62E+00 | D | 5 | 2: 45 55 | 68 | 4.23E+05 | 2.61E+05 | ||
| 2-Hydroxyethylhydrazine | 109-84-2 | 14.91 | D | 4 | 65 | 5.72E+05 | |||||||
| D | 5 | 67 | 5.15E+04 | ||||||||||
| +Ethyl octanoate | 106-32-1 | 15.23 | Fruit, Fat | Fruity, Wine, Waxy, Sweet, Apricot, Banana, Brandy, Pear | 5.75E-04 | E | 1 | 9: 101 43 73 102 88 61 60 129 168 | 87 | 9.77E+04 | 9.77E+04 | ||
| tetrahydro-2-methyl-2-furanol | 7326-46-7 | 15.59 | D | 3 | 2: 71 69 | 77 | 6.97E+04 | ||||||
| D | 4 | 76 | 1.27E+04 | ||||||||||
| +1-methyl-1H-pyrrole | 96-54-8 | 15.72 | Smoky, Woody, Herbal | D | 2 | 1: 81 | 69 | 2.94E+04 | |||||
| 2-ethoxyethanol | 110-80-5 | 15.79 | 1.23E+00 | D | 1 | 3: 59 60 37 | 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, Lettuce, Herb, Sweet | Phenolic | 1.07E-01 | D | 1 | 11: 105 77 136 76 137 106 39 49 75 74 91 | 99 | 1.81E+06 | 1.69E+07 | ||
| E | 1 | 10: 105 77 92 49 52 152 64 181 127 141 | 100 | 1.35E+08 | 1.26E+09 | ||||||||
| 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, Flower, Almond | Floral | 6.50E-02 | 3.63E-01 | D | 3 | 5: 105 135 120 77 78 | 93 | 2.84E+05 | 7.81E+05 | |
| 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 | ||||
| γ-hexalactone | 695-06-7 | 17.20 | Coumarin, Sweet | 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 | |||||||||
| +α-α-Dimethylbenzenemethanol | 617-94-7 | 18.05 | Mild, Green, Sweet, Earthy | D | 3 | 6: 122 105 78 77 136 102 | 89 | 1.71E+05 | |||||
| p-methoxyphenylacetone | 122-84-9 | 18.07 | Sweet, Fruity, Spicy, Anisic, Balsam | D | 3 | 68 | 9.60E+04 | ||||||
| 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 | ||||||
| β-caryophyllene | 87-44-5 | 19.68 | Wood, Spice | Spice | 6.40E-02 | D | 1 | 66 | 1.51E+04 | 2.36E+05 | |||
| 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, Sweet | 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.