Table 1.
Count | Compound | CAS# | Formula | MW | RI | Rt [sec] | Dt [RIPrel] | Comment | Odor Type | Odor Strength |
---|---|---|---|---|---|---|---|---|---|---|
Esters (27) | ||||||||||
1 | Ethyl hexanoate | 123-66-0 | C8H16O2 | 144.2 | 1007.3 | 598.713 | 13.415 | monomer | fruity | high |
2 | Ethyl hexanoate | 123-66-0 | C8H16O2 | 144.2 | 1007.3 | 598.713 | 17.987 | dimer | fruity | high |
3 | Amyl acetate | 628-63-7 | C7H14O2 | 130.2 | 916.2 | 424.211 | 13.134 | monomer | fruity | / |
4 | Amyl acetate | 628-63-7 | C7H14O2 | 130.2 | 916.2 | 424.211 | 17.643 | dimer | fruity | / |
5 | 3-Methylbutyl acetate | 123-92-2 | C7H14O2 | 130.2 | 880.9 | 368.989 | 12.962 | monomer | fruity | high |
6 | 3-Methylbutyl acetate | 123-92-2 | C7H14O2 | 130.2 | 882.4 | 371.198 | 17.425 | dimer | fruity | high |
7 | Ethyl 2-methylbutanoate | 7452-79-1 | C7H14O2 | 130.2 | 852.4 | 332.543 | 12.448 | monomer | fruity | medium |
8 | Ethyl 2-methylbutanoate | 7452-79-1 | C7H14O2 | 130.2 | 850.6 | 330.334 | 16.536 | dimer | fruity | medium |
9 | Butyl acetate | 123-86-4 | C6H12O2 | 116.2 | 810.3 | 287.261 | 1237 | monomer | ethereal | high |
10 | Butyl acetate | 123-86-4 | C6H12O2 | 116.2 | 813.7 | 290.574 | 16.208 | dimer | ethereal | high |
11 | Ethyl butanoate | 105-54-4 | C6H12O2 | 116.2 | 796.7 | 274.007 | 12.058 | monomer | fruity | high |
12 | Ethyl butanoate | 105-54-4 | C6H12O2 | 116.2 | 796.7 | 274.007 | 15.615 | dimer | fruity | high |
13 | Ethyl 2-methylpropanoate | 97-62-1 | C6H12O2 | 116.2 | 756.0 | 236.253 | 11.927 | monomer | fruity | high |
14 | Ethyl 2-methylpropanoate | 97-62-1 | C6H12O2 | 116.2 | 755.3 | 235.641 | 15.619 | dimer | fruity | high |
15 | Ethyl propanoate | 105-37-3 | C5H10O2 | 102.1 | 709.0 | 198.307 | 1148 | monomer | fruity | high |
16 | Ethyl propanoate | 105-37-3 | C5H10O2 | 102.1 | 709.0 | 198.307 | 14.528 | dimer | fruity | high |
17 | Methyl 2-methylbutanoate | 868-57-5 | C6H12O2 | 116.2 | 776.1 | 254.614 | 11.927 | monomer | fruity | / |
18 | Methyl 2-methylbutanoate | 868-57-5 | C6H12O2 | 116.2 | 774.8 | 253.39 | 1533 | dimer | fruity | / |
19 | Ethyl Acetate | 141-78-6 | C4H8O2 | 88.1 | 590.9 | 145.231 | 10.968 | monomer | ethereal | high |
20 | Ethyl Acetate | 141-78-6 | C4H8O2 | 88.1 | 599.6 | 148.029 | 13.349 | dimer | ethereal | high |
21 | Methyl isobutyrate | 547-63-7 | C5H10O2 | 102.1 | 687.5 | 184.409 | 11.419 | monomer | fruity | / |
22 | Methyl isobutyrate | 547-63-7 | C5H10O2 | 102.1 | 688.1 | 184.759 | 14.424 | dimer | fruity | / |
23 | Isobutyl acetate | 110-19-0 | C6H12O2 | 116.2 | 767.5 | 246.674 | 16.135 | fruity | medium | |
24 | Ethyl pentanoate | 539-82-2 | C7H14O2 | 130.2 | 901.4 | 399.717 | 12.764 | monomer | fruity | high |
25 | Ethyl pentanoate | 539-82-2 | C7H14O2 | 130.2 | 901.4 | 399.717 | 16.829 | dimer | fruity | high |
26 | Methyl hexanoate | 106-70-7 | C7H14O2 | 130.2 | 925.4 | 440.483 | 12.895 | monomer | fruity | medium |
27 | Methyl hexanoate | 106-70-7 | C7H14O2 | 130.2 | 926.1 | 441.667 | 16.845 | dimer | fruity | medium |
Alcohols (7) | ||||||||||
28 | Ethanol | 64-17-5 | C2H6O | 46.1 | 483.8 | 110.843 | 10.485 | monomer | alcoholic | medium |
29 | Ethanol | 64-17-5 | C2H6O | 46.1 | 484.8 | 111.146 | 11.285 | dimer | alcoholic | medium |
33 | 1-Octen-3-ol | 3391-86-4 | C8H16O | 128.2 | 985.1 | 555.176 | 11.583 | monomer | earthy | high |
31 | 1-Octene-3-ol | 3391-86-4 | C8H16O | 128.2 | 986.2 | 557.384 | 15.954 | dimer | earthy | high |
32 | 1-Octen-3-ol | 3391-86-4 | C8H16O | 128.2 | 985.1 | 555.176 | 17.302 | polymer | earthy | high |
33 | 2-Methylbutanol | 137-32-6 | C5H12O | 88.1 | 736.3 | 219.252 | 12.326 | monomer | ethereal | medium |
34 | 2-Methylbutanol | 137-32-6 | C5H12O | 88.1 | 738.5 | 221.168 | 1472 | dimer | ethereal | medium |
Aldehydes (7) | ||||||||||
35 | Benzaldehyde | 100-52-7 | C7H6O | 106.1 | 957.5 | 500.837 | 11.488 | fruity | high | |
36 | 3-Methylbutanal | 590-86-3 | C5H10O | 86.1 | 665.8 | 173.049 | 11.584 | monomer | aldehydic | high |
37 | 3-Methylbutanal | 590-86-3 | C5H10O | 86.1 | 661.3 | 170.97 | 14.065 | dimer | aldehydic | high |
38 | n-Nonanal | 124-19-6 | C9H18O | 142.2 | 1106.9 | 783.669 | 14.789 | monomer | aldehydic | high |
39 | n-Nonanal | 124-19-6 | C9H18O | 142.2 | 1106.9 | 783.669 | 19.299 | dimer | aldehydic | high |
40 | (E)-Hept-2-enal | 18829-55-5 | C7H12O | 112.2 | 956.9 | 499.653 | 16.611 | green | high | |
41 | Pentanal | 110-62-3 | C5H10O | 86.1 | 697.5 | 190.514 | 1183 | fermented | / | |
Ketones (4) | ||||||||||
42 | Acetone | 67-64-1 | C3H6O | 58.1 | 500.2 | 116.093 | 11.249 | solvent | high | |
43 | 2,3-Butanedione | 431-03-8 | C4H6O2 | 86.1 | 582.4 | 142.503 | 11.657 | buttery | high | |
44 | 2-Butanone | 78-93-3 | C4H8O | 72.1 | 584.4 | 143.132 | 10.575 | monomer | ethereal | / |
45 | 2-Butanone | 78-93-3 | C4H8O | 72.1 | 583.3 | 142.782 | 12.482 | dimer | ethereal | / |
Sulfides (2) | ||||||||||
46 | Butyl sulfide | 544-40-1 | C8H18S | 146.3 | 1072.9 | 721.533 | 12.851 | alliaceous | high | |
47 | Dimethyl trisulfide | 3658-80-8 | C2H6S3 | 126.3 | 947.6 | 481.593 | 13.084 | alliaceous | / | |
Terpenes (1) | ||||||||||
48 | Alpha-Pinene | 80-56-8 | C10H16 | 136.2 | 938.3 | 464.062 | 12.175 | herbal | high |
The odor type and odor strength were obtained from The Good Scents Company Information System.