Table 4.
Volatile compounds by chemical class identified in 3 commercial liquors analyzed by HS-SPME-GC-MS.
| Chemical Class | Compound | exp. RI | th. RI a | Gin b | Rum b | Whiskey b |
|---|---|---|---|---|---|---|
| alcohol | 2-methyl-1-propanol | 623 | 624 | - | + | + |
| 3-methyl-1-butanol | 736 | 736 | - | ++ | + | |
| 2-methyl-1-butanol | 738 | 739 | - | ++ | + | |
| octanol | 1068 | 1070 | - | tr | tr | |
| 2-phenylethanol | 1109 | 1116 | - | - | + | |
| decanol | 1268 | 1272 | - | - | + | |
| dodecanol | 1452 | 1474 | - | tr | + | |
| tetradecanol | 1678 | 1676 | - | - | + | |
| hexadecanol | 1870 | 1880 | - | - | tr | |
| ester | ethyl acetate | 611 | 612 | - | + | + |
| ethyl propanoate | 716 | 710 | - | tr | tr | |
| ethyl 2-methylpropanoate | 754 | 756 | - | - | tr | |
| 2-methylpropyl acetate | 771 | 772 | - | tr | tr | |
| ethyl butanoate | 801 | 802 | - | tr | tr | |
| ethyl 2-methylbutanoate | 847 | 849 | - | - | tr | |
| ethyl 3-methylbutanoate | 849 | 853 | - | tr | tr | |
| 3-methylbutyl acetate | 873 | 872 | - | + | + | |
| 2-methylbutyl acetate | 875 | 879 | - | tr | tr | |
| ethyl (E)-2-methyl-2-butenoate | 937 | 939 | - | - | tr | |
| ethyl hexanoate | 995 | 999 | tr | ++ | + | |
| hexyl acetate | 1010 | 1011 | - | - | tr | |
| ethyl heptanoate | 1094 | 1098 | - | + | tr | |
| 3-methylbutyl angelate | 1144 | 1153 | tr | - | - | |
| 2-methylpropyl hexanoate | 1146 | 1149 | - | - | tr | |
| benzyl acetate | 1153 | 1164 | + | - | - | |
| ethyl benzoate | 1157 | 1172 | - | tr | tr | |
| diethyl succinate | 1169 | 1181 | - | tr | - | |
| ethyl octanoate | 1195 | 1196 | - | ++++ | +++ | |
| octyl acetate | 1206 | 1210 | tr | - | tr | |
| 3-methylbutyl hexanoate | 1238 | 1250 | - | tr | tr | |
| ethyl phenylacetate | 1239 | 1247 | - | - | tr | |
| 2-phenylethyl acetate | 1244 | 1258 | - | tr | + | |
| 2-methylbutyl hexanoate | 1249 | 1247 | - | - | tr | |
| ethyl nonanoate | 1284 | 1295 | - | + | + | |
| 2-methylpropyl octanoate | 1344 | 1348 | - | - | tr | |
| ethyl 9-decenoate | 1370 | 1388 | - | ++ | + | |
| ethyl decanoate | 1392 | 1396 | - | +++++ | +++++ | |
| decyl acetate | 1421 | 1409 | - | - | + | |
| 3-methylbutyl octanoate | 1424 | 1446 | - | + | + | |
| 2-methylbutyl octanoate | 1427 | 1449 | - | + | + | |
| ethyl undecanoate | 1473 | 1494 | - | tr | + | |
| propyl decanoate | 1491 | 1492 | - | - | tr | |
| 2-methylpropyl decanoate | 1523 | 1546 | - | + | + | |
| methyl dodecanoate | 1524 | 1526 | - | - | tr | |
| (Z)-3-hexenyl benzoate | 1568 | 1570 | tr | - | - | |
| ethyl dodecanoate | 1599 | 1594 | - | ++ | ++++ | |
| dodecyl acetate | 1614 | 1607 | - | - | tr | |
| 2-phenylethyl hexanoate | 1640 | 1650 | - | tr | tr | |
| 3-methylbutyl decanoate | 1645 | 1645 | - | ++ | + | |
| 2-methylbutyl decanoate | 1651 | 1647 | - | tr | + | |
| propyl dodecanoate | 1692 | 1685 | - | - | tr | |
| ethyl tridecanoate | 1696 | 1687 | - | - | tr | |
| methyl tetradecanoate | 1722 | 1725 | tr | - | - | |
| benzyl benzoate | 1757 | 1763 | tr | - | - | |
| octyl octanoate | 1776 | 1779 | - | tr | - | |
| ethyl tetradecanoate | 1794 | 1793 | - | + | + | |
| isopropyl myristate | 1824 | 1825 | tr | + | - | |
| 2-phenylethyl ester + 3-methylbutyl dodecanoate | 1842 | - + 1847 | - | + | - | |
| 2-phenylethyl octanoate | 1846 | 1851 | - | - | tr | |
| methyl hexadecanoate | 1924 | 1926 | tr | - | - | |
| ethyl 9-hexadecenoate | 1975 | 1976 | - | - | + | |
| ethyl hexadecanoate | 1993 | 1993 | tr | + | tr | |
| lactone | γ-butyrolactone | 913 | 916 | - | - | tr |
| (E)-whiskeylactone | 1308 | 1302 | - | tr | tr | |
| carbonyl | hexanal | 799 | 801 | - | - | tr |
| benzaldehyde | 953 | 962 | - | tr | tr | |
| 2-nonanone | 1086 | 1092 | - | - | tr | |
| nonanal | 1098 | 1104 | tr | + | tr | |
| decanal | 1192 | 1206 | tr | + | - | |
| 2-decanone | 1285 | 1294 | + | - | - | |
| 2-undecanone | 1288 | 1294 | - | - | + | |
| undecanal | 1301 | 1307 | - | - | tr | |
| β-damascenone | 1365 | 1386 | - | + | tr | |
| acetal | diethoxymethane | 700 | 658 | - | tr | - |
| 1,1-diethoxyethane | 724 | 728 | tr | - | tr | |
| 1,1-diethoxybutane | 921 | 901 | - | tr | tr | |
| acid | acetic acid | 609 | 610 | tr | - | - |
| octanoic acid | 1206 | 1180 | - | - | + | |
| dodecanoic acid | 1594 | 1567 | - | - | + | |
| phenol | methyl salicylate | 1176 | 1192 | - | + | - |
| ethyl salicylate | 1248 | 1270 | - | tr | - | |
| dihydroeugenol | 1337 | 1373 | - | tr | - | |
| dillapiol | 1621 | 1622 | tr | - | - | |
| furan | furfural | 827 | 833 | - | + | + |
| 4,7-dimethylbenzofuran | 1200 | 1220 | tr | - | - | |
| vitispirane | 1272 | 1271 | - | - | + | |
| aromatic | toluene | 758 | 763 | tr | - | tr |
| ethylbenzene | 856 | 855 | - | - | tr | |
| styrene | 885 | 893 | - | tr | tr | |
| 1,2,4-trimethylbenzene | 987 | 990 | - | - | tr | |
| cadalene | 1671 | 1674 | + | - | - | |
| 1,4-dimethyl-7-(1-methylethyl)-azulene | 1769 | 1775 | tr | - | - | |
| (1-methyldodecyl)benzene | 1909 | 1916 | - | - | tr | |
| monoterpene | α-thujene | 920 | 929 | + | - | - |
| α-pinene | 929 | 937 | ++ | - | - | |
| dehydrosabinene | 937 | 956 | tr | - | - | |
| camphene | 939 | 952 | tr | - | - | |
| thuja-2,4(10)-diene | 945 | 956 | + | - | - | |
| sabinene | 965 | 974 | + | - | - | |
| β-pinene | 967 | 979 | + | - | - | |
| β-myrcene | 989 | 991 | ++ | - | - | |
| α-phellandrene | 997 | 1005 | + | - | - | |
| α-terpinene | 1009 | 1017 | + | - | - | |
| p-cymene | 1018 | 1025 | + | - | - | |
| limonene | 1023 | 1030 | ++ | tr | tr | |
| (Z)-β-ocimene | 1031 | 1038 | + | - | - | |
| (E)-β-ocimene | 1041 | 1049 | + | - | - | |
| ɣ-terpinene | 1052 | 1060 | ++ | - | - | |
| terpinolene | 1080 | 1088 | + | - | - | |
| perillene | 1092 | 1101 | + | - | - | |
| p-mentha-1,3,8-triene | 1101 | 1119 | tr | - | - | |
| oxygenated monoterpene | linalool | 1094 | 1099 | + | - | - |
| 1-octen-3-yl acetate | 1105 | 1111 | + | - | - | |
| ɑ-pinene epoxide | 1116 | 1095 | + | - | - | |
| unknown 3 | 1121 | - | + | - | - | |
| pinocarveol | 1127 | 1138 | tr | - | - | |
| camphor | 1132 | 1144 | tr | - | - | |
| citronellal | 1143 | 1153 | tr | - | - | |
| unknown 4 | 1147 | - | + | - | - | |
| unknown 5 | 1151 | - | + | - | - | |
| menthol | 1159 | 1170 | - | + | - | |
| isopinocamphone | 1161 | 1173 | tr | - | - | |
| terpinen-4-ol | 1167 | 1177 | + | - | - | |
| verbenyl ethyl ether | 1174 | 1186 | + | - | - | |
| α-terpineol | 1180 | 1189 | tr | - | - | |
| piperitol | 1206 | 1208 | + | - | - | |
| fenchyl acetate | 1209 | 1224 | tr | - | - | |
| citronellol | 1221 | 1228 | + | - | - | |
| thymol methyl ether | 1226 | 1235 | ++ | - | - | |
| carvacrol methyl ether | 1233 | 1244 | tr | - | - | |
| carvotanacetone | 1236 | 1246 | tr | - | - | |
| linalyl acetate | 1247 | 1257 | + | - | - | |
| geranial | 1261 | 1270 | tr | - | - | |
| bornyl acetate | 1277 | 1285 | ++ | - | - | |
| lavandulyl acetate | 1283 | 1289 | + | - | - | |
| myrtenyl acetate | 1315 | 1327 | + | - | - | |
| citronellyl acetate | 1346 | 1353 | + | - | - | |
| neryl acetate | 1360 | 1365 | ++ | - | - | |
| geranyl acetate | 1381 | 1282 | ++ | - | - | |
| sesquiterpene | unknown 8 | 1321 | - | + | - | - |
| unknown 10 | 1329 | - | + | - | - | |
| α-cubebene | 1342 | 1351 | ++ | - | - | |
| α-ylangene | 1363 | 1372 | + | - | - | |
| α-copaene | 1369 | 1376 | ++ | - | - | |
| β-elemene | 1389 | 1391 | ++ | - | - | |
| isolongifolene | 1396 | 1391 | + | - | - | |
| β-caryophyllene | 1419 | 1425 | ++ | - | - | |
| β-cubebene | 1424 | 1433 | + | - | - | |
| ɣ-elemene | 1434 | 1440 | ++ | - | - | |
| β-farnesene c | 1435 | 1457 | ++ | + | - | |
| alloaromadendrene | 1436 | 1448 | + | - | - | |
| α-humulene | 1456 | 1457 | ++ | - | - | |
| β-farnesene | 1459 | 1457 | ++ | - | - | |
| germacrene D | 1461 | 1472 | + | - | - | |
| α-elemene | 1471 | 1469 | + | - | - | |
| ɣ-muurolene | 1481 | 1483 | ++ | - | - | |
| α-curcumene | 1484 | 1486 | ++ | - | - | |
| β-selinene | 1488 | 1486 | ++ | - | - | |
| valencene | 1492 | 1492 | + | - | - | |
| curzerene | 1497 | 1498 | ++ | - | - | |
| α-muurolene | 1503 | 1499 | ++ | - | - | |
| β-cadinene | 1507 | 1518 | + | - | - | |
| ɣ-cadinene | 1519 | 1513 | ++ | - | - | |
| δ-cadinene | 1531 | 1524 | ++ | - | - | |
| cadina-1,4-diene | 1537 | 1532 | ++ | - | - | |
| selina-3,7(11)-diene | 1540 | 1542 | + | - | - | |
| α-cadinene | 1543 | 1538 | ++ | - | - | |
| α-calacorene | 1547 | 1542 | ++ | - | - | |
| germacrene B | 1558 | 1557 | + | - | - | |
| dihydroneoclovene | 1633 | 1680 | + | - | - | |
| oxygenated sesquiterpene | unknown 11 | 1530 | - | - | + | - |
| unknown 14 | 1562 | - | + | - | - | |
| 1,5-epoxysalvial-4(14)-ene | 1565 | 1573 | + | - | - | |
| spathulenol | 1575 | 1577 | tr | - | - | |
| unknown 16 | 1578 | - | + | - | - | |
| caryophyllene oxide | 1581 | 1581 | + | - | - | |
| unknown 17 | 1582 | - | + | - | - | |
| unknown 18 | 1585 | - | + | - | - | |
| unknown 19 | 1587 | - | + | - | - | |
| salvialenone | 1591 | 1595 | + | - | - | |
| unknown 20 | 1595 | - | + | - | - | |
| humulene epoxide 2 | 1606 | 1606 | + | - | - | |
| cubenol | 1625 | 1642 | tr | - | - | |
| alloaromadendrene oxide | 1629 | 1643 | + | - | - | |
| τ-cadinol | 1637 | 1640 | + | - | - | |
| α-cadinol | 1649 | 1653 | tr | - | - | |
| unknown 23 | 1651 | - | + | - | - | |
| unknown 24 | 1655 | - | + | - | - | |
| eudesma-4,11-dien-2-ol | 1681 | 1690 | tr | - | - | |
| unknown 26 | 1697 | - | + | - | - | |
| cadina-4,10(15)-dien-one | 1738 | 1755 | tr | - | - | |
| unknown 27 | 1843 | - | - | - | tr | |
| diterpene | dimyrcene | 1949 | 1958 | tr | - | - |
| abietatriene | 2047 | 2054 | tr | - | - | |
| oxygenated diterpene | 13-epi-manoyl oxide | 1984 | 2014 | tr | - | - |
| alkene | 8-heptadecene | 1674 | 1675 | + | - | - |
| 5-nonadecene | 1870 | 1873 | tr | - | - | |
| alkane | octadecane | 1797 | 1800 | tr | - | - |
| nonadecane | 1897 | 1900 | tr | - | - | |
| eicosane | 1998 | 2000 | tr | - | - | |
| heneicosane | 2094 | 2100 | tr | - | - | |
| pentacosane | 2493 | 2500 | tr | - | - | |
| other | allyl isothiocyanate | 877 | 885 | - | tr | - |
| unknown | unknown 1 | 750 | - | - | + | - |
| unknown 2 | 956 | - | - | + | - | |
| unknown 6 | 1182 | - | + | - | - | |
| unknown 7 | 1200 | - | - | + | - | |
| unknown 9 | 1323 | - | - | + | - | |
| unknown 12 | 1553 | - | + | - | - | |
| unknown 13 | 1554 | - | + | - | - | |
| unknown 15 | 1568 | - | - | - | + | |
| unknown 21 | 1604 | - | - | + | - | |
| unknown 22 | 1614 | - | + | - | - | |
| unknown 25 | 1687 | - | - | + | - |
a Mean RI were available from the NIST 2020 library. b Relative peak areas (TIC) were indicated as follows: “+++++”: 60% > x ≥ 40%; “++++”: 40% > x ≥ 20%; “+++”: 20% > x ≥ 1%; “++”: 1% > x ≥ 0.1%; “+”: 0.1% > x ≥ 0.01%; “tr”: x < 0.01%; “-“: not detected. c stereochemistry unknown.