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. 2023 Nov 10;28(22):7516. doi: 10.3390/molecules28227516

Table 6.

Composition of the volatile constituents identified via headspace GC-MS analysis and concentrations relative to the compounds.

Compound Name tR 1 [min] ToC 2 [%] WfC 3 [%] RI 4 Prob 5 SI 6 ID 7
Water 1.73 48.29 - 541 86.12 818 NIST
Acetaldehyde 1.94 7.73 16.69 547 94.67 940 NIST
Propanal 3.06 0.05 0.11 577 70.32 811 NIST
Acetone 3.15 12.80 27.63 580 87.94 900 NIST
2-Methylpropanal 4.40 1.83 3.95 613 77.89 890 NIST
n-Butanal 5.37 2.54 5.48 639 71.17 865 NIST
2-Butanone 5.60 0.27 0.58 645 75.95 856 NIST
3-Methylbutanal 7.37 4.14 8.94 693 82.11 893 NIST
2-Methylbutanal 7.63 2.76 5.96 700 32.43 830 NIST
1-Ethenylaziridine 7.95 0.22 0.47 709 53.43 792 NIST
n-Pentanal 8.87 1.40 3.02 733 84.92 910 Adams
(Z)-3-Hepten-1-yne 9.01 0.45 0.97 737 12.41 863 NIST
2-Hexanone 10.76 0.55 1.19 784 26.04 812 NIST
3-Penten-2-one 10.86 0.07 0.15 787 45.37 777 NIST
1-Pentanol 12.01 0.78 1.68 817 67.93 914 NIST
n-Hexanal 12.79 5.68 12.26 837 64.00 894 NIST
Methylpyrazine 13.48 0.50 1.08 855 66.69 864 NIST
3-Methylcyclopentyl acetate 16.15 0.24 0.52 926 95.68 859 NIST
2-Heptanone 16.33 0.43 0.93 931 69.82 864 Adams
n-Heptanal 16.64 0.30 0.65 939 67.01 826 NIST
2,5-Dimethylpyrazine 16.71 0.24 0.52 941 37.45 819 Adams
Ethylpyrazine 16.90 0.11 0.24 946 53.37 789 NIST
2-Pentylfuran 19.04 0.99 2.14 1005 88.33 921 NIST
Benzaldehyde 19.43 0.45 0.97 1017 33.22 761 NIST
1-Octen-3-ol 19.60 0.73 1.58 1022 80.06 918 NIST
n-Octanal 20.29 0.14 0.30 1042 47.92 779 NIST
3-Octen-2-one 21.91 0.26 0.56 1090 42.62 860 NIST
n-Nonanal 23.69 0.27 0.58 1145 28.25 790 Adams
2-Butyl-2-octenal 29.72 0.17 0.37 1426 37.25 776 NIST
Isobornyl acrylate 29.81 0.22 0.47 1432 46.62 863 NIST

1 tR: Retention time on the TG-624SilMS GC column. 2 ToC: Concentration relative to all compounds in the headspace given in percent. 3 WfC: Concentration relative to all compounds in the water-free headspace given in percent. 4 RIexp: Retention index determined relative to n-alkanes (C10-C25). 5 Prob: Probability for the identified compound given in percent. 6 SI: Similarity index of mass spectra. 7 ID: Databases used for identification: NIST database version 2020 or Adams 4th enhanced database.