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. 2013 Sep 20;8(9):e74277. doi: 10.1371/journal.pone.0074277

Table 1. Volatile compounds from the headspace of yellow-orange exocarp coffee berries (C. arabica).

# RT [min] RI chemical name rel. Int. ripe berries rel. Int. green berries
1 5.57 763 Toluene 19 68
2 7.81 849 4-Hydroxy-4-methylpentane-2-one 3
3 8.22 865 Ethylbenzene 2 14
4 8.42 872 C2-Benzene 14 50
5 8.96 893 Styrene 29 16
6 9.02 896 C2-Benzene tr 14
7 9.58 921 Anisol 8
8 10.12 947 Frontalin tr
9 10.52 966 C3-Benzene 4 44
10 10.72 976 2-Methoxy-3-methylpyrazinea tr
11 10.90 984 C3-Benzene 1
12 11.11 994 6-Methyl-5-heptene-2-onea tr
13 11.15 996 C3-Benzene 7 43
14 11.37 1008 α-Phellandrene 5
15 11.62 1022 3-Ethyl-4-methylpentanola,b tr
16 11.67 1024 m-Methylanisol 5 19
17 11.76 1029 p-Cymene 1 12
18 11.84 1034 β-Phellandrene 27 13
19 12.11 1050 1,6-Dioxaspiro[4.5]decaneb 1
20 12.25 1057 Methyl 3-ethyl-4-methylpentanoateb 34 51
21 12.34 1062 (5R,7S)-Conophthorin 100 65
22 12.63 1079 trans-Linalool oxide (furanoid) 13 5
23 12.79 1088 Chalcograna 2
24 12.85 1091 Chalcograna,b tr
25 12.90 1094 cis-Linalool oxide (furanoid) 9 8
26 12.99 1099 3-(1-Methylethyl)-2-methoxypyrazine 1
27 13.08 1105 Linalool 3 3
28 13.21 1113 6-Ethenyldihydro-2,2,6-trimethyl-2H-pyran-3(4H)-one 7
I 13.35 1121 (E)-4,8-Dimethylnona-1,3,7-triene 35
29 13.61 1138 (5S,7S)-Conophthorinb 3
30 13.75 1147 1-Terpineol 21
31 13.99 1162 Isomenthone 1
32 14.26 1179 3-sec-Butyl-2-methoxypyrazine 2
33 14.38 1186 3-Isobutyl-(2-Methylpropyl-2-methoxypyrazine 12
34 14.49 1193 Naphthalene 6 100
35 14.51 1195 Dillether 5
II 14.64 1203 Methyl salicylate 15
III 14.80 1214 1-Methylethyl benzoate 15
36 17.49 1407 Sativenec 6
37 17.58 1414 Unknown sesquiterpene 10
38 17.80 1432 α-Cedrene 19 69
39 17.94 1442 Acora-3,5-dienec 11
40 18.34 1474 Prezizaenec 21 6
41 18.47 1485 β-Acoradienec 7
42 18.59 1493 α-Neocallitropsenec 45 34
43 18.86 1515 α-Muurolenec 19
44 19.03 1530 Unknown sesquiterpene 2
45 19.15 1539 δ-Cadinenec 3
IV 19.73 1587 (E)-Dendrolasin 21
46 20.87 1687 Oxygenated sesquiterpene 19
47 21.18 1715 Oxygenated sesquiterpene 59
48 23.76 1964 Hexadecanoic acid 3 7
V 24.39 2029 1-Methylethyl hexadecanoate 22
49 24.86 2079 Kaurene 4 24
a

rel. Integ below 0.05.

b

synthesized in Hamburg.

c

sesquiterpene, tentative structure.

tr trace.

c contaminant.