3-Octanone
- Formula: C8H16O
- Molecular weight: 128.2120
- IUPAC Standard InChIKey: RHLVCLIPMVJYKS-UHFFFAOYSA-N
- CAS Registry Number: 106-68-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: n-Octanone-3; Amyl ethyl ketone; Ethyl amyl ketone; Ethyl n-amyl ketone; Ethyl pentyl ketone; EAK; Octan-3-one; Ethyl n-pentyl ketone; 3-Oxooctane; NSC 60161; 3-octanonere
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Normal alkane RI, non-polar column, custom temperature program
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | HP-5 | DB-1 |
Column length (m) | 30. | 30. | |||
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | |||
Phase thickness (μm) | 0.25 | 0.25 | |||
Program | 30 0C (1 min) 2 0C/min -> 100 0C (5 min) 5 0C/min -> 170 0C | not specified | not specified | not specified | not specified |
I | 987. | 989. | 989. | 987. | 988. |
Reference | Fang, Pu, et al., 2012 | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Citron, Riclea, et al., 2011 | Xu, Tang, et al., 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 | DB-5 | DB-5 | HP-1 |
Column length (m) | 30. | 25. | 30. | 30. | 50. |
Carrier gas | Helium | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 0.17 | 0.25 | 0.25 | 0.33 |
Program | 50 0C m6 0C/min -> 140 0C 5 0C/min -> 160 0C (1 min) 10 0C/min -> 200 0C | 60 0C (5 min) 4 0C/min -> 220 0C 11 0C/min -> 280 0C | not specified | not specified | 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min) |
I | 989. | 992. | 994. | 999. | 959. |
Reference | Courtois, Paine, et al., 2009 | Maggi, Bilek, et al., 2009 | Porto, Decorti, et al., 2009 | Porto, Decorti, et al., 2009 | Barra, Baldovini, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | Methyl Silicone | HP-1 | CP Sil 8 CB | HP-5 |
Column length (m) | 30. | 50. | |||
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.2 | 0.32 | |||
Phase thickness (μm) | 0.33 | 0.25 | |||
Program | not specified | not specified | 60C(5min) => 3C/min => 180C => 20C/min => 280C(10min) | 60 0C (2 min) 5 0C/min -> 160 0C 5 0C/min -> 250 0C (10 min) | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) |
I | 948. | 966. | 984. | 984. | 979. |
Reference | Chen and Feng, 2007 | Feng and Mu, 2007 | Merle, Verdeguer, et al., 2007 | Mockute, Bernotiene, et al., 2007 | Splivallo, Bossi, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | SPB-5 | SE-52 | DB-1 | DB-1 |
Column length (m) | 60. | 60. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 1. | 1. | 0.15 | 0.25 | 0.25 |
Program | 60C => 1C/min => 130C => 2C/min => 200C => 4C/min => 250C (40min) | 60C => 1C/min => 130C => 2C/min => 200C => 4C/min => 250C(40min) | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 45C => 3C/min => 175C => 15C/min => 300C(10min) | 45C => 3C/min => 175C => 15C/min => 300C (10min) |
I | 977. | 977. | 984. | 963. | 961. |
Reference | Chemat, Lucchesi, et al., 2006 | Iriti, Colnaghi, et al., 2006 | Tognolini, Barocelli, et al., 2006 | Belhattab, Larous, et al., 2005 | Figueiredo, Sim-Sim, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | MDN-5 | Polydimethyl siloxane with 5 % Ph groups | HP-5 | DB-5 | HP-1 |
Column length (m) | 30. | 50. | 50. | ||
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 1.05 | 1.05 | ||
Program | not specified | not specified | 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) | 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) | not specified |
I | 977. | 986. | 988. | 988. | 965. |
Reference | Jelen and Grabarkiewicz-Szczesna, 2005 | Pino, Marbot, et al., 2005 | Garcia-Estaban, Ansorena, et al., 2004 | Garcia-Estaban, Ansorena, et al., 2004, 2 | Junkes, Amboni, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | SE-30 | SPB-5 | Polydimethyl siloxane | AT-5 |
Column length (m) | 30. | 60. | 60. | ||
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | ||
Phase thickness (μm) | 0.25 | 1. | 0.25 | ||
Program | 50C(3min) => 3C/min => 150C(10min) => 10C/min => 250C | not specified | not specified | not specified | 50 0C 5 0C/min -> 135 0C (1 min) 5 0C/min -> 225 0C (5 min) 5 0C/min -> 260 0C |
I | 984. | 970. | 986. | 965. | 986. |
Reference | Sahin, Gulluce, et al., 2004 | Vinogradov, 2004 | Begnaud, Pérès, et al., 2003 | Junkes, Castanho, et al., 2003 | Usai, Atzei, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-1 | DB-5 | DB-5 | Polydimethyl siloxane | CP-Sil5 CB MS |
Column length (m) | 30. | 30. | 30. | 50. | |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.20 | 0.20 | 0.32 | |
Phase thickness (μm) | 0.25 | 1.0 | 1.0 | 0.4 | |
Program | 40C(3min) => 5C/min => 180C => 15C/min => 240C(15min) | not specified | not specified | not specified | 0C (3min) => 3C/min => 50C => 5C/min => 220C (30min) |
I | 994. | 980. | 980. | 987. | 972. |
Reference | Nogueira and Romano, 2002 | Rapior, Breheret, et al., 2002 | Rapior, Breheret, et al., 2002 | Spanier, Shahidi, et al., 2001 | Tirillini, Verdelli, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | DB-5 | SPB-1 | DB-5 | DB-5 |
Column length (m) | 30. | 60. | 30. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.53 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 5. | 1. | ||
Program | not specified | 60C => 3C/min => 240C => 30C/min => 300C | 40C(6min) => 5C/min => 80C => 10C/min => 200C | not specified | 0C(5min) => 60C/min => 60C (5min) => 4C/min => 250C (5min) |
I | 966. | 985. | 970. | 988. | 977. |
Reference | Estrada and Gutierrez, 1999 | Yusuf, Begum, et al., 1998 | Flanagan, Streete, et al., 1997 | Jean, Garneau, et al., 1993 | Storer, Elmore, et al., 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | SPB-1 | DB-1 | DB-1 | DB-1 |
Column length (m) | 60. | 60. | 30. | 30. |
Carrier gas | Helium | H2 | H2 | |
Substrate | ||||
Column diameter (mm) | 0.53 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 5.0 | 0.25 | 0.25 | |
Program | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C |
I | 970. | 964. | 962. | 964. |
Reference | Strete, Ruprah, et al., 1992 | Binder and Flath, 1989 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Fang, Pu, et al., 2012
Fang, S.; Pu, B.; Chen, A.; Kangzhou, Ao; Xu, D.,
A box-behnken design for characterizing Chineser truffles (Tuber indicum) aroma by HS-SPME-GC-MS,
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Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
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Citron, Riclea, et al., 2011
Citron, C.A.; Riclea, R.; Brock, N.L.; Dickschat, J.S.,
Biosynthesis of acorane sesquiterpenes by Trichoderma. Electronic supplemental materials (ESI),
Royal Soc. Chem., 2011, 1-10. [all data]
Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y.,
Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods,
Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h
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Courtois, Paine, et al., 2009
Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J.,
Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana,
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Maggi, Bilek, et al., 2009
Maggi, F.; Bilek, T.; Lucarini, D.; Papa, F.; Sagratini, G.; Vittori, S.,
Melittis melissophyllum L. subsp. melissophylum (Lamiaceae) from central Italy: A new source of a mushrrom-like flavour,
Food Chem., 2009, 113, 1, 216-221, https://doi.org/10.1016/j.foodchem.2008.07.066
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Porto, Decorti, et al., 2009
Porto, C.Da.; Decorti, D.; Kikic, I.,
Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods,
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Barra, Baldovini, et al., 2007
Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L.,
Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE),
Food Chem., 2007, 101, 3, 1279-1284, https://doi.org/10.1016/j.foodchem.2005.12.027
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Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
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Feng and Mu, 2007
Feng, H.; Mu, L.-L.,
Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index,
Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]
Merle, Verdeguer, et al., 2007
Merle, H.; Verdeguer, M.; Blázquez, M.A.; Boira, H.,
Chemical composition of the essential oils from Eriocephalus africanus L. var. africanus populations growing in Spain,
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Mockute, Bernotiene, et al., 2007
Mockute, D.; Bernotiene, G.; Judzentiene, A.,
The essential oil of Ground Ivy (Glechoma hederaceae L.) growing wild in Eastern Lithuania,
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Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
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Chemat, Lucchesi, et al., 2006
Chemat, F.; Lucchesi, M.E.; Smadja, J.; Favretto, L.; Colnaghi, G.; Visinoni, F.,
Microwave accelerated steam distillation of essential oil from lavender: A rapid, clean and environmentally friendly approach,
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Iriti, Colnaghi, et al., 2006
Iriti, M.; Colnaghi, G.; Chemat, F.; Smadja, J.; Faoro, F.; Visinoni, F.A.,
Histo-cytochemistry and scanning electron microscopy of lavender glandular trichomes following conventional and microwave-assisted hydrodistillation of essential oils: a comparative study,
Flavour Fragr. J., 2006, 21, 4, 704-712, https://doi.org/10.1002/ffj.1692
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Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M.,
Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity,
Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020
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Belhattab, Larous, et al., 2005
Belhattab, R.; Larous, L.; Figueiredo, A.C.; Santos, P.A.G.; Barroso, J.G.; Pedro, L.G.,
Origanum glandulosum Desf. grown wild in Algeria: essential oil composition and glycosidic bound volatiles,
Flavour Fragr. J., 2005, 20, 2, 209-212, https://doi.org/10.1002/ffj.1387
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Figueiredo, Sim-Sim, et al., 2005
Figueiredo, A.C.; Sim-Sim, M.; Costa, M.M.; Barroso, J.G.; Pedro, L.G.; Esquível, M.G.; Gutierres, F.; Lobo, C.; Fontinha, S.,
Comparison of the essential oil composition of four Plagiochila species: P. bifaria, P. maderensis, P. retrorsa and P. stricta,
Flavour Fragr. J., 2005, 20, 6, 703-709, https://doi.org/10.1002/ffj.1627
. [all data]
Jelen and Grabarkiewicz-Szczesna, 2005
Jelen, H.H.; Grabarkiewicz-Szczesna, J.,
Volatile compounds of Aspergillus strains with different abilities to produce ochratoxin A,
J. Agric. Food Chem., 2005, 53, 5, 1678-1683, https://doi.org/10.1021/jf0487396
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Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2005, 20, 98-100. [all data]
Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J.,
Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham,
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Garcia-Estaban, Ansorena, et al., 2004, 2
Garcia-Estaban, M.; Ansorena, D.; Astiasarán, I.; Ruiz, J.,
Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME),
Talanta, 2004, 64, 2, 458-466, https://doi.org/10.1016/j.talanta.2004.03.007
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Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F.,
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity,
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Sahin, Gulluce, et al., 2004
Sahin, F.; Gulluce, M.; Daferera, D.; Sokmen, A.; Sokmen, M.; Polissiou, M.; Agar, G.; Ozer, H.,
Biological activities of the essential oils and methanol extract of Origanum vulgare ssp. vulgare in the Eastern Anatolia region of Turkey,
Food Control, 2004, 15, 7, 549-557, https://doi.org/10.1016/j.foodcont.2003.08.009
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Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L.,
Characterization of volatile effluents of livestock buildings by solid-phase microextraction,
Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349
. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Usai, Atzei, et al., 2003
Usai, M.; Atzei, A.; Pintore, G.; Casanova, I.,
Composition and variability of the essential oil of Sardinian Thymus herba-barona Loisel,
Flavour Fragr. J., 2003, 18, 1, 21-25, https://doi.org/10.1002/ffj.1137
. [all data]
Nogueira and Romano, 2002
Nogueira, J.M.F.; Romano, A.,
Essential oils from micropropagated plants of Lavandula viridis,
Phytochem. Anal., 2002, 13, 1, 4-7, https://doi.org/10.1002/pca.609
. [all data]
Rapior, Breheret, et al., 2002
Rapior, S.; Breheret, S.; Talou T.; Pelissier, Y.; Bessiere, J.-M.,
The anise-like odor of Clitocybe odora, Lentinellus cochleatus and Agaricus essettei,
Mycologia, 2002, 94, 3, 373-376, https://doi.org/10.2307/3761770
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Spanier, Shahidi, et al., 2001
Spanier, A.M.; Shahidi, F.; Par; iment, T.H.; Mussinan, C.,
Food Flavors and Chemistry. Advances of the New Millenium, Royal Soc. Chem., 2001, 666. [all data]
Tirillini, Verdelli, et al., 2000
Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M.,
The volatile organic compounds from the mycelium of Tuber borchii Vitt.,
Phytochemistry, 2000, 55, 8, 983-985, https://doi.org/10.1016/S0031-9422(00)00308-3
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Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0
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Yusuf, Begum, et al., 1998
Yusuf, M.; Begum, J.; Mondello, L.; Stagno d'Alcontres, I.S.,
Studies on the essential oil bearing plants of Bangladesh. Part VI. Composition of the oil of Ocimum gratissimum L.,
Flavour Fragr. J., 1998, 13, 3, 163-166, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<163::AID-FFJ714>3.0.CO;2-1
. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Jean, Garneau, et al., 1993
Jean, F.-I.; Garneau, F.-X.; Collin, G.J.; Bouhajib, M.; Zamir, L.O.,
The essential oil and glycosidically bound volatile compounds of Taxus canadensis marsh,
J. Essent. Oil Res., 1993, 5, 1, 7-11, https://doi.org/10.1080/10412905.1993.9698163
. [all data]
Storer, Elmore, et al., 1993
Storer, J.R.; Elmore, J.S.; van Emden, H.F.,
Airborne volatiles from the foliage of three cultivars of autumn flowering chrysanthemums,
Phytochemistry, 1993, 34, 6, 1489-1492, https://doi.org/10.1016/S0031-9422(00)90833-1
. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034
. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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