Retention Indices for Most Frequently Reported Essential Oil Compounds in GC
Valeri I. Babushok1 and Igor G. Zenkevich2
(1) KTC Consulting, 14 Hartley Place, Gaithersburg, MD 20878, USA(2) Chemical Research Institute of St. Petersburg State University, St.
Petersburg, Russia
3 Analysis of RI Data Distributions. Data PresentationWe used the GC retention index database developed at NIST [5] to obtain evaluated RI values for most frequently reported compounds. The commonly reported compounds with the largest numbers of data-records were determined using the database (Table 1). The list of most frequently reported compounds was generated based on the number of data records available for compounds. The following describes our procedure for treatment of retention data of these compounds. The list of compounds includes mainly the compounds of essential oils. We limited our analysis to the first 100 most commonly identified compounds in GC, based on the number of data-records available for these compounds. Only compounds with more than 30 data-records for each stationary phase were considered.Table 1 Retention indices for most frequently reported essential oil compounds
Name Phasea Median valueLiterature
datab
2,3-Butanedione Methylsilicone 565 655 [8]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 595 593 [8]
PEG 979 970 [8]
3-Methylbutanal
Methylsilicone 631641 [8], 626–
628 [21]
5%Phe-Me-Sil 652650 [8], 647–
650 [21]
PEG 9171,649–1,667
[21], 917 [22]
3-Methyl-1-butanol
Methylsilicone 719736 [8], 718–
719 [21]
5%Phe-Me-Sil 736736 [8], 731–
732 [21]
PEG 1,208
1,205 [8], 1,201–1,206 [21], 1,215
[22]
TolueneMethylsilicone 752
756 [8], 744–750 [21]
5%Phe-Me-Sil 768 760–766 [21]
Name Phasea Median valueLiterature
datab
PEG 1,039
1,042 [8], 1,305–1,316 [21], 1,040
[22]
Pentanol
Methylsilicone 753 745–748 [21]
5%Phe-Me-Sil 766762 [1], 763–
764 [21]
PEG 1,249
1,255 [8], 1,200–1,205 [21], 1,256
[22]
Hexanal
Methylsilicone 776 772 [8]
5%Phe-Me-Sil 800801 [1], 801
[8]
PEG 1,0821,084 [8], 1,080 [22]
Ethyl butanoateMethylsilicone 785
789 [8], 782–783 [21]
5%Phe-Me-Sil 802 802 [1], 804 [8], 802–803
[21]
Name Phasea Median valueLiterature
datab
PEG 1,0351,028 [8],
1,031–1,033 [21]
Furfural
Methylsilicone 803800 [8], 798–
800 [21]
5%Phe-Me-Sil 833828 [1], 829 [8], 828–832
[21]
PEG 1,4621,455 [8],
1,446–1,459 [21]
(E)-2-Hexenal
Methylsilicone 827827 [8], 820–
824 [21]
5%Phe-Me-Sil 854846 [1], 847–
852 [21]
PEG 1,2151,211–1,232 [21], 1,225
[22]
(Z)-3-Hexenol Methylsilicone 840 844 [8]
5%Phe-Me-Sil 857 850 [1], 858 [8]
Name Phasea Median valueLiterature
datab
PEG 1,3791,391 [8], 1,388 [22]
n-Hexanol
Methylsilicone 854858 [8], 851–
852 [8]
5%Phe-Me-Sil 868863 [1], 851 [8], 868 [21]
PEG 1,354
1,360 [8], 1,342–1,347 [21], 1,354
[22]
Methional
Methylsilicone 864 864 [8]
5%Phe-Me-Sil 908 909 [8]
PEG 1,453 1,458 [8]
2-HeptanoneMethylsilicone 869
872 [8], 864–867 [21]
5%Phe-Me-Sil 892889 [1], 895 [8], 889–891
[21]
PEG 1,180 1,170 [8], 1,175–1,182
Name Phasea Median valueLiterature
datab
[21], 1,185 [22]
Heptanal
Methylsilicone 880 885 [8]
5%Phe-Me-Sil 901901 [1], 903
[8]
PEG 1,1841,174 [8], 1,186 [22]
α-Thujene
Methylsilicone 924930 [8], 924
[11]
5%Phe-Me-Sil 930924 [1], 938
[8]
PEG 1,0241,021 [8], 1,013 [22]
α-Pinene
Methylsilicone 932926 [8], 930
[11]
5%Phe-Me-Sil 937932 [1], 939
[8]
PEG 1,0251,032 [8], 1,010 [22]
Name Phasea Median valueLiterature
datab
Benzaldehyde
Methylsilicone 932 920–927 [21]
5%Phe-Me-Sil 962952 [1], 960 [8], 955–963
[21]
PEG 1,518
1,495 [8], 1,496–1,515 [21], 1,528
[22]
Camphene
Methylsilicone 945957 [8], 944
[11]
5%Phe-Me-Sil 951.5946 [1], 953
[8]
PEG 1,0681,075 [8], 1,053 [22]
Dimethyl trisulfide
Methylsilicone 949 949 [8]
5%Phe-Me-Sil 971 974 [8]
PEG 1,3781,377 [8], 1,383 [22]
1-Octen-3-one Methylsilicone 956 956 [8]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 979972 [1], 976
[8]
PEG 1,3001,313 [8], 1,299 [22]
1-Octen-3-ol
Methylsilicone 964 958 [8]
5%Phe-Me-Sil 980974 [1], 982
[8]
PEG 1,4491,394 [8], 1,456 [22]
6-Methyl-5-hepten-2-one
Methylsilicone 965965 [8], 961–
963 [21]
5%Phe-Me-Sil 985981 [1], 974 [8], 987–988
[21]
PEG 1,336
1,336 [8], 1,327–1,334 [21], 1,340
[22]
Sabinene Methylsilicone 967 970 [8], 964 [11]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 974969 [1], 972
[8]
PEG 1,121.51,123 [8], 1,133 [22]
β-Pinene
Methylsilicone 972985 [8], 969
[11]
5%Phe-Me-Sil 979974 [1], 981
[8]
PEG 1,1101,116 [8], 1,095 [22]
2-Pentylfuran
Methylsilicone 980
5%Phe-Me-Sil 993 993 [8]
PEG 1,2311,240 [8], 1,240 [22]
OctanalMethylsilicone 982
982 [8], 979–980 [21]
5%Phe-Me-Sil 1,003 998 [1], 1,006 [8],
1,003–1,004 [21]
Name Phasea Median valueLiterature
datab
PEG 1,288
1,280 [8], 1,281–1,288 [21], 1,286
[22]
Hexanoic acid
Methylsilicone 982890 [8], 981–
998 [21]
5%Phe-Me-Sil 993
967 [1], 1,019 [8], 995–1,010
[21]
PEG 1,8441,829 [8],
1,820–1,840 [21]
Myrcene
Methylsilicone 983990 [8], 983
[11]
5%Phe-Me-Sil 991988 [1], 992
[8]
PEG 1,1601,145 [8], 1,167 [22]
Ethyl hexanoateMethylsilicone 983
984 [8], 981–982 [21]
5%Phe-Me-Sil 1,000 997 [1],
Name Phasea Median valueLiterature
datab
1,002 [8], 1,000 [21]
PEG 1,2301,220 [8],
1,227–1,234 [21]
α-Phellandrene
Methylsilicone 9981,009 [8], 996 [11]
5%Phe-Me-Sil 1,0041,002 [1], 1,007 [8]
PEG 1,1671,166 [8], 1,160 [22]
δ-3-Carene
Methylsilicone 1,0051,017 [8], 1,000 [11]
5%Phe-Me-Sil 1,0101,008 [1], 1,009 [8]
PEG 1,1461,148 [8], 1,144 [22]
Benzyl alcohol Methylsilicone 1,009 1,117 [8], 1,003–1,005
[21]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 1,036
1,026 [1], 1,039 [8],
1,033–1,037 [21]
PEG 1,8701,865 [8],
1,844–1,871 [21]
α-Terpinene
Methylsilicone 1,0101,020 [8], 1,007 [11]
5%Phe-Me-Sil 1,0171,014 [1], 1,012 [8]
PEG 1,1801,178 [8], 1,175 [22]
Benzene acetaldehyde
Methylsilicone 1,011 1,004 [8]
5%Phe-Me-Sil 1,0451,036 [1], 1,049 [8]
PEG 1,6401,625 [8], 1,669 [22]
p-Cymene Methylsilicone 1,013 1,027 [8], 1,013 [11]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 1,0251,020 [1], 1,025 [8]
PEG 1,2701,261 [8], 1,266 [22]
β-Phellandrene
Methylsilicone 1,0211,035 [8], 1,022 [11]
5%Phe-Me-Sil 1,0301,025 [1], 1,053 [8]
PEG 1,2081,209 [8], 1,202 [22]
Limonene
Methylsilicone 1,0221,022 [8], 1,021 [11]
5%Phe-Me-Sil 1,0301,024 [1], 1,033 [8]
PEG 1,1991,178 [8], 1,194 [22]
1,8-Cineole Methylsilicone 1,022 1,015 [8]
5%Phe-Me-Sil 1,032 1,026 [1], 1,030 [8]
Name Phasea Median valueLiterature
datab
PEG 1,2121,213 [8], 1,198 [22]
(Z)-β-Ocimene
Methylsilicone 1,028 1,027 [11]
5%Phe-Me-Sil 1,0381,032 [1], 1,043 [8]
PEG 1,235 1,245 [8]
(E)-β-Ocimene
Methylsilicone 1,0381,043 [8], 1,038 [11]
5%Phe-Me-Sil 1,0491,044 [1], 1,038 [8]
PEG 1,2501,242 [8], 1,237 [22]
γ-Terpinene
Methylsilicone 1,0501,058 [8], 1,049 [11]
5%Phe-Me-Sil 1,0601,054 [1], 1,074 [8]
PEG 1,2451,238 [8], 1,240 [22]
cis-Sabinene Methylsilicone 1,055
Name Phasea Median valueLiterature
datab
hydrate5%Phe-Me-Sil 1,068
1,065 [1], 1,073 [8]
PEG 1,465
n-Octanol
Methylsilicone 1,057995 [8],
1,054–1,056 [8]
5%Phe-Me-Sil 1,070
1,063 [1], 981 [8],
1,071–1,072 [21]
PEG 1,556
1,553 [8], 1,118–1,124 [21], 1,561
[22]
cis-Linalool oxide (furanoid)
Methylsilicone 1,066 1,071 [8]
5%Phe-Me-Sil 1,0731,067 [1], 1,070 [8]
PEG 1,443 1,420 [8]
Terpinolene Methylsilicone 1,079 1,089 [8], 1,079 [11]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 1,088 1,086 [1]
PEG 1,283 1,276 [22]
Nonanal
Methylsilicone 1,0831,079 [8],
1,080–1,083 [21]
5%Phe-Me-Sil 1,103
1,100 [1], 1,104 [8],
1,104–1,105 [21]
PEG 1,391
1,385 [8], 1,385–1,393 [21], 1,396
[22]
Linalool
1,086 1,085 [8]
5%Phe-Me-Sil 1,0991,095 [1], 1,100 [8]
PEG 1,5471,537 [8], 1,554 [22]
Phenylethylalcohol Methylsilicone 1,086 1,080 [8]
5%Phe-Me-Sil 1,116 1,106 [1],
Name Phasea Median valueLiterature
datab
1,118 [8]
PEG 1,905 1,925 [8]
Camphor
Methylsilicone 1,1231,107–1,121
[21]
5%Phe-Me-Sil 1,143
1,141 [1], 1,139 [8],
1,140–1,154 [21]
PEG 1,5181,491 [8],
1,483–1,511 [21]
(E)-2-Nonenal
Methylsilicone 1,134 1,130 [8]
5%Phe-Me-Sil 1,1621,157 [1], 1,162 [8], 1,162 [21]
PEG 1,5321,527 [8], 1,546 [22]
Borneol Methylsilicone 1,152 1,180 [8]
5%Phe-Me-Sil 1,166 1,165 [1], 1,162 [8]
Name Phasea Median valueLiterature
datab
PEG 1,701 1,677 [8]
p-Cymen-8-ol
Methylsilicone 1,162 1,200 [8]
5%Phe-Me-Sil 1,1831,179 [1], 1,166 [8]
PEG 1,851 1,838 [8]
Terpinen-4-ol
Methylsilicone 1,163 1,182 [8]
5%Phe-Me-Sil 1,1771,174 [1], 1,179 [8]
PEG 1,602 1,591 [8]
α-Terpineol
Methylsilicone 1,175 1,289 [8]
5%Phe-Me-Sil 1,1891,186 [1], 1,195 [8]
PEG 1,695 1,688 [8]
Ethyl octanoateMethylsilicone 1,181
1,182 [8], 1,180–1,181
[21]
5%Phe-Me-Sil 1,196 1,196 [1], 1,198 [8],
Name Phasea Median valueLiterature
datab
1,197–1,199 [21]
PEG 1,431
1,436 [8], 1,427–1,434 [21], 1,438
[22]
Myrtenol
Methylsilicone 1,182
5%Phe-Me-Sil 1,194 1,194 [1]
PEG 1,796
Decanal
Methylsilicone 1,1851,186 [8],
1,182–1,185 [21]
5%Phe-Me-Sil 1,205
1,201 [1], 1,209 [8],
1,205–1,207 [21]
PEG 1,497
1,484 [8], 1,485–1,500 [21], 1,502
[22]
Nerol Methylsilicone 1,212 1,234 [8]
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 1,2281,227 [1], 1,233 [8]
PEG 1,795 1,770 [8]
Citronellol
Methylsilicone 1,212 1,229 [8]
5%Phe-Me-Sil 1,2281,223 [1], 1,233 [8]
PEG 1,764 1,762 [8]
Carvone
Methylsilicone 1,218 1,210 [8]
5%Phe-Me-Sil 1,2421,239 [1],
1,254–1,255 [8]
PEG 1,738 1,751 [8]
GeraniolMethylsilicone 1,237
1,258 [8], 1,235–1,237
[21]
5%Phe-Me-Sil 1,255 1,249 [1], 1,276 [8], (1,257–
1,259) [21]
Name Phasea Median valueLiterature
datab
PEG 1,8451,847 [8],
1,835–1,850 [21]
Geranial
Methylsilicone 1,248 1,258 [8]
5%Phe-Me-Sil 1,2701,264 [1], 1,277 [8]
PEG 1,728 1,715 [8]
Bornyl acetate
Methylsilicone 1,2701,262–1,272
[21]
5%Phe-Me-Sil 1,2851,287 [1],
1,284–1,295 [21]
PEG 1,5801,561–1,581
[21]
Thymol
Methylsilicone 1,271
5%Phe-Me-Sil 1,290 1,289 [1]
PEG 2,188
Carvacrol Methylsilicone 1,278
Name Phasea Median valueLiterature
datab
5%Phe-Me-Sil 1,299 1,298 [1]
PEG 2,223
β-Elemene
Methylsilicone 1,288
5%Phe-Me-Sil 1,3911,389 [1], 1,393 [8]
PEG 1,591 1,595 [8]
(E,E)-2,4-Decadienal
Methylsilicone 1,288 1,288 [8]
5%Phe-Me-Sil 1,3171,315 [1], 1,317 [8]
PEG 1,805 1,710 [8]
EugenolMethylsilicone 1,333
1,381 [8], 1,321–1,330
[21]
5%Phe-Me-Sil 1,356
1,356 [1], 1,364 [8],
1,356–1,366 [21]
PEG 2,166 2,141 [8], 2,128–2,162
Name Phasea Median valueLiterature
datab
[21]
α-Terpinyl acetate
Methylsilicone 1,333
5%Phe-Me-Sil 1,350 1,346 [1]
PEG 1,692 1,700 [8]
Neryl acetate
Methylsilicone 1,343 1,345 [8]
5%Phe-Me-Sil 1,363 1,359 [1]
PEG 1,722 1,742 [8]
α-Cubebene
Methylsilicone 1,351 1,365 [11]
5%Phe-Me-Sil 1,3511,345 [1], 1,345 [8]
PEG 1,465 1,463 [8]
Geranyl acetateMethylsilicone 1,361
1,265 [8], 1,360 [21]
5%Phe-Me-Sil 1,381 1,379 [1], 1,382 [8], 1,385 [21]
Name Phasea Median valueLiterature
datab
PEG 1,7501,711 [8],
1,747–1,755 [21]
(E)-β-Damascenone
Methylsilicone 1,361 1,363 [8]
5%Phe-Me-Sil 1,3851,383 [1], 1,386 [8]
PEG 1,822 1,813 [8]
α-Copaene
Methylsilicone 1,3751,353 [8], 1,372 [11]
5%Phe-Me-Sil 1,3761,374 [1], 1,377 [8]
PEG 1,492 1,488 [8]
β-Bourbonene
Methylsilicone 1,3831,400 [8], 1,385 [11]
5%Phe-Me-Sil 1,384 1,387 [1]
PEG 1,526 1,585 [8]
β-Cubebene Methylsilicone 1,385 1,389 [11]
5%Phe-Me-Sil 1,389 1,387 [1]
Name Phasea Median valueLiterature
datab
PEG 1,544.5 1,546 [8]
E-Caryophyllene
Methylsilicone 1,4191,438 [8], 1,417 [11]
5%Phe-Me-Sil 1,4191,417 [1], 1,467 [8]
PEG 1,5961,594 [8], 1,598 [22]
Aromadendrene
Methylsilicone 1,440 1,458 [8]
5%Phe-Me-Sil 1,439 1,439 [1]
PEG 1,620 1,600 [8]
(E)-β-Farnesene
Methylsilicone 1,4481,451 [8], 1,482 [11]
5%Phe-Me-Sil 1,4571,454 [1], 1,445 [8]
PEG 1,663 1,658 [8]
α-Humulene Methylsilicone 1,451 1,472 [8]
5%Phe-Me-Sil 1,454 1,452 [1], 1,467 [8]
Name Phasea Median valueLiterature
datab
PEG 1,667 1,663 [8]
Allo-Aromadendrene
Methylsilicone 1,4601,479 [8], 1,464 [11]
5%Phe-Me-Sil 1,461 1,458 [1]
PEG 1,657 1,639 [8]
(E)-β-ionone
Methylsilicone 1,466 1,466 [8]
5%Phe-Me-Sil 1,4851,487 [1], 1,493 [8]
PEG 1,936 1,912 [8]
γ-Muurolene
Methylsilicone 1,473 1,488 [8]
5%Phe-Me-Sil 1,4771,478 [1], 1,475 [8]
PEG 1,691 1,681 [8]
Germacrene DMethylsilicone 1,476
1,500 [8], 1,474 [11]
5%Phe-Me-Sil 1,480 1,484 [1], 1,487 [8]
Name Phasea Median valueLiterature
datab
PEG 1,710 1,705 [8]
β-Selinene
Methylsilicone 1,4801,419 [8], 1,475 [11]
5%Phe-Me-Sil 1,486 1,489 [1]
PEG 1,716 1,711 [8]
α-Selinene
Methylsilicone 1,489 1,486 [11]
5%Phe-Me-Sil 1,494 1,498 [1]
PEG 1,725
Bicyclogermacrene
Methylsilicone 1,491 1,490 [11]
5%Phe-Me-Sil 1,4951,500 [1], 1,517 [8]
PEG 1,735 1,738 [8]
α-Muurolene
Methylsilicone 1,4941,506 [8], 1,495 [11]
5%Phe-Me-Sil 1,499 1,500 [1]
PEG 1,722 1,714 [8]
Name Phasea Median valueLiterature
datab
(E,E)-α-Farnesene
Methylsilicone 1,4951,518 [8], 1,492 [11]
5%Phe-Me-Sil 1,5081,505 [1], 1,500 [8]
PEG 1,745 1,725 [8]
β-Bisabolene
Methylsilicone 1,5001,513 [8], 1,496 [11]
5%Phe-Me-Sil 1,5091,505 [1], 1,498 [8]
PEG 1,727 1,714 [8]
γ-Cadinene
Methylsilicone 1,5081,526 [8], 1,510 [11]
5%Phe-Me-Sil 1,513 1,514 [1]
PEG 1,770.5 1,752 [8]
δ-CadineneMethylsilicone 1,516
1,531 [8], 1,515 [11]
5%Phe-Me-Sil 1,524 1,522 [1], 1,519 [8]
Name Phasea Median valueLiterature
datab
PEG 1,758 1,749 [8]
(E)-Nerolidol
Methylsilicone 1,549 1,564 [8]
5%Phe-Me-Sil 1,5631,561 [1], 1,539 [8]
PEG 2,040 2,009 [8]
Spathulenol
Methylsilicone 1,568
5%Phe-Me-Sil 1,5761,577 [1], 1,619 [8]
PEG 2,136 2,129 [8]
Caryophyllene oxide
Methylsilicone 1,574 1,600 [8]
5%Phe-Me-Sil 1,5811,582 [1], 1,573 [8]
PEG 1,988 1,962 [8]
Globulol
Methylsilicone 1,580
5%Phe-Me-Sil 1,583 1,590 [1]
PEG 2,085
Name Phasea Median valueLiterature
datab
epi-α-Cadinol
Methylsilicone 1,625
5%Phe-Me-Sil 1,640 1,638 [1]
PEG 2,167
epi-α-Muurolol
Methylsilicone 1,632 1,659 [8]
5%Phe-Me-Sil 1,6411,640 [1], 1,635 [8]
PEG 2,182 2,148 [8]
β-Eudesmol
Methylsilicone 1,634
5%Phe-Me-Sil 1,6491,649 [1], 1,654 [8]
PEG 2,241 2,246 [8]
α-Cadinol
Methylsilicone 1,642 1,674 [8]
5%Phe-Me-Sil 1,6531,652 [1], 1,676 [8]
PEG 2,224 2,191 [8]aStationary phase: Methylsilicone - dimethylsilicone; 5%Phe-Me-Sil – dimethylsilicone with 5% phenyl groups, PEG - polyethylene glycol.
bRetention indices of [1] are provided as linear retention indices. Previous editions [1] listed retention indices determined using logarithmic times. RI data from [21] were rounded to integer values. Shown RI data ranges correspond to RI measurements at two temperature programs [21]
The data treatment was limited to the three commonly used stationary phases (unpolar and polar phases): dimethylsilicone stationary phase (OV-101, HP-1, DB-1,SE-30, etc.), dimethylsilicone phase with 5% phenyl groups (DB-5, SE-54, HP-5, Ultra-2, etc.) and polyethylene glycol stationary phase (polar phase, e.g. Carbowax 20 M, Innowax, CP-Wax 52 CB) [5]. Another constraint was the use of RI data measured under temperature programmed conditions. Note, that both linear (LRI, in accord with definition of van den Dool and Kratz) [5, 16] and logarithmic (KRI, in accord with definition of Kováts) [1, 5] retention time treatments are used for retention index determinations under temperature programming conditions.
References
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4. Klassen JK, Stein SE, Zenkevich IG (2000) In: Abstracts of 23rd international symposium on capillary chromatography. Rep. A18 (CD-ROM), Riva del Garda, Italy
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7. Zenkevich IG, Babushok VI, Linstrom PJ, Stein SE (2005) Misidentified compounds found in the creation of comprehensive collection of retention indices. In: Abstracts of 28th international symposium on capillary chromatography. NV, CD-ROM, Las Vegas (paper in preparation)
8. Acree TE, Arn H (2004) Flavornet. Cornell University, NY (http://www.flavornet.org; and previous web-edition)
9. Cheong WJ (2002) Bull Korean Chem Soc 23:459–468
10. Zenkevich IG (1996) J Anal Chem 51:1041–1048 (in Russian)
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