3-Octanone
- Formula: C8H16O
- Molecular weight: 128.2120
- IUPAC Standard InChI: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
- 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, polar column, temperature ramp
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 | AT-Wax | DB-Wax | CP-Wax | ZB-Wax | DB-Wax |
| Column length (m) | 60. | 30. | 60. | 60. | 60. |
| Carrier gas | Helium | Hydrogen | Helium | Hydrogen | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.53 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1.0 | 0.25 |
| Tstart (C) | 60. | 30. | 50. | 60. | 30. |
| Tend (C) | 280. | 230. | 230. | 200. | 200. |
| Heat rate (K/min) | 4. | 8. | 6. | 8. | 2. |
| Initial hold (min) | 5. | 2. | 4. | ||
| Final hold (min) | 10. | 15. | 30. | ||
| I | 1224. | 1253. | 1262. | 1291. | 1249. |
| Reference | Kiss, Csoka, et al., 2011 | Karlsson, Birgersson, et al., 2009 | Mo, Fan, et al., 2009 | Zawirska-Wojtasiak, Siwulski, et al., 2009 | Beck, Higbee, et al., 2008 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | HP-Innowax | CP Wax 52 CB | Stabilwax |
| Column length (m) | 60. | 30. | 30. | 60. | 60. |
| Carrier gas | Helium | He | Helium | Helium | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 30. | 30. | 50. | 40. | 40. |
| Tend (C) | 200. | 210. | 250. | 220. | 240. |
| Heat rate (K/min) | 2. | 5. | 6.5 | 3. | 3. |
| Initial hold (min) | 4. | 1.5 | 5. | ||
| Final hold (min) | 30. | 10. | 10. | ||
| I | 1251. | 1264. | 1251. | 1235. | 1244. |
| Reference | Beck, Higbee, et al., 2008 | Kumazawa, Itobe, et al., 2008 | Thakeow, Angeli, et al., 2008 | Chen, Chyau, et al., 2007 | Cros, Vandanjon, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | FFAP | CP-Wax 52CB | DB-Wax | Supelcowax-10 | Supelcowax-10 |
| Column length (m) | 30. | 60. | 30. | 60. | 60. |
| Carrier gas | N2 | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.53 | 0.53 |
| Phase thickness (μm) | 0.5 | 0.5 | 0.25 | 1. | 1. |
| Tstart (C) | 35. | 40. | 50. | 40. | 40. |
| Tend (C) | 320. | 220. | 180. | 240. | 240. |
| Heat rate (K/min) | 4. | 4. | 3. | 4. | 4. |
| Initial hold (min) | 5. | 8. | 2. | 2. | |
| Final hold (min) | 45. | 20. | 40. | 20. | 20. |
| I | 1287. | 1262. | 1247. | 1277. | 1277. |
| Reference | Nebesny, Budryn, et al., 2007 | Povolo, Contarini, et al., 2007 | Lee, Umano, et al., 2005 | Rochat and Chaintreau, 2005 | Rochat and Chaintreau, 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Supelcowax-10 | ZB-Wax | ZB-Wax | Stabilwax | DB-Wax |
| Column length (m) | 60. | 30. | 30. | 60. | 30. |
| Carrier gas | He | Helium | He | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.53 | 0.32 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 40. | 40. | 40. | 30. |
| Tend (C) | 240. | 250. | 250. | 240. | 250. |
| Heat rate (K/min) | 4. | 5. | 5. | 3. | 4. |
| Initial hold (min) | 2. | 2. | 2. | 5. | 1. |
| Final hold (min) | 20. | 5. | 10. | 10. | |
| I | 1280. | 1236. | 1236. | 1244. | 1252. |
| Reference | Rochat and Chaintreau, 2005 | N/A | Wu, Krings, et al., 2005 | Cros, Vandanjon, et al., 2003 | Tanaka, Yamauchi, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | RTX-Wax | DB-Wax | Supelcowax-10 | DB-Wax |
| Column length (m) | 30. | 60. | 30. | 60. | 60. |
| Carrier gas | He | Helium | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 30. | 40. | 25. | 60. | 40. |
| Tend (C) | 250. | 180. | 220. | 280. | 200. |
| Heat rate (K/min) | 4. | 5. | 4. | 4. | 2. |
| Initial hold (min) | 1. | 5. | 2. | ||
| Final hold (min) | 20. | 30. | |||
| I | 1253. | 1273. | 1259. | 1250. | 1252. |
| Reference | Tanaka, Yamauchi, et al., 2003 | Galindo-Cuspinera, Lubran, et al., 2002 | Duque, Bonilla, et al., 2001 | Korány, Mednyánszky, et al., 2000 | Umano, Hagi, et al., 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | PEG-20M | DB-Wax | TC-Wax | Carbowax 20M | Carbowax 20M |
| Column length (m) | 60. | 60. | 60. | 50. | 50. |
| Carrier gas | N2 | He | He | Nitrogen | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | ||||
| Tstart (C) | 70. | 60. | 80. | 60. | 80. |
| Tend (C) | 220. | 240. | 240. | 180. | 180. |
| Heat rate (K/min) | 3. | 4. | 3. | 2. | 2. |
| Initial hold (min) | 5. | 4. | |||
| Final hold (min) | |||||
| I | 1260. | 1254. | 1252. | 1242. | 1264. |
| Reference | Hirose, Joichi, et al., 1999 | Ngassoum, Yonkeu, et al., 1999 | Shuichi, Masazumi, et al., 1996 | Kawakami and Kobayashi, 1991 | Tamura, Kihara, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-Wax | Carbowax 20M | Carbowax 20M |
| Column length (m) | 60. | 150. | 150. |
| Carrier gas | He | ||
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.64 | 0.64 |
| Phase thickness (μm) | |||
| Tstart (C) | 50. | 50. | 50. |
| Tend (C) | 250. | 170. | 170. |
| Heat rate (K/min) | 4. | 1. | 1. |
| Initial hold (min) | 0.1 | 10. | 30. |
| Final hold (min) | 5. | 60. | |
| I | 1248. | 1250. | 1240. |
| Reference | Binder and Flath, 1989 | Seifert and King, 1982 | Buttery and Kamm, 1980 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kiss, Csoka, et al., 2011
Kiss, M.; Csoka, M.; Gyorfi, J.; Korany, K.,
Comparison of the fragrance constituents of Tuber aestivium and Tuber Brumale gathered in Hungary,
J. Appl. Botany Food Quality, 2011, 84, 102-110. [all data]
Karlsson, Birgersson, et al., 2009
Karlsson, M.F.; Birgersson, G.; Prado, A.M.C.; Bosa, F.; Bengtsson, M.; Witzgall, P.,
Plant Odor Analysis of Potato: Responce of Guatemalan Moth to Above- and Background Potato Volatiles,
J. Agric. Food Chem., 2009, 57, 13, 5903-5909, https://doi.org/10.1021/jf803730h
. [all data]
Mo, Fan, et al., 2009
Mo, X.; Fan, W.; Xu, Y.,
Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage,
J. of the Institute of Brewing, 2009, 115, 4, 300-307, https://doi.org/10.1002/j.2050-0416.2009.tb00385.x
. [all data]
Zawirska-Wojtasiak, Siwulski, et al., 2009
Zawirska-Wojtasiak, R.; Siwulski, M.; Mildner-Szkudlarz, S.; Wasowicz, E.,
Studies of the aroma of different species and strains of Pleurotus measured by GC-MS, sensory analysis and electronic nose,
Acta Sci. Pol. Technol. Aliment., 2009, 8, 1, 47-61. [all data]
Beck, Higbee, et al., 2008
Beck, J.J.; Higbee, B.S.; Marrill, G.B.; Roitman, J.N.,
Comparison of volatile emissions from undamaged and mechanically damaged almonds,
J, Sci. Food Argic., 2008, 88, 8, 1363-1368, https://doi.org/10.1002/jsfa.3224
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Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T.,
A new approach to estimate the in-mouth release characteristics of odorants in chewing gum,
Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269
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Thakeow, Angeli, et al., 2008
Thakeow, P.; Angeli, S.; Weissbecker, B.; Schutz, S.,
Antennal and behavioral responses of Cis boleti to fungal odor of Trametes gibbosa,
Chem. Senses, 2008, 33, 4, 379-387, https://doi.org/10.1093/chemse/bjn005
. [all data]
Chen, Chyau, et al., 2007
Chen, C.-C.; Chyau, C.-C.; Hseu, TY.-H.,
Production of a COX-2 inhibitor, 2,4,5-trimethoxybenzaldehyde, with submerged cultured Antrodia camphorata,
Lett. Appl. Microbiol., 2007, 44, 4, 387-392, https://doi.org/10.1111/j.1472-765X.2006.02087.x
. [all data]
Cros, Vandanjon, et al., 2007
Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P.,
Processing of Industrial Mussel Cooking Juices by Reverse Osmotis: Pollution Abatement and Aromas Recovery, 2007, retrieved from title of Internet file: [imstec064]. [all data]
Nebesny, Budryn, et al., 2007
Nebesny, E.; Budryn, G.; Kula, J.; Majda, T.,
The effect of roasting method on headspace composition of robusta coffee bean aroma,
Eur. Food Res. Technol., 2007, 225, 1, 9-19, https://doi.org/10.1007/s00217-006-0375-0
. [all data]
Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P.,
Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry,
J. Dairy Sci., 2007, 90, 2, 556-569, https://doi.org/10.3168/jds.S0022-0302(07)71539-4
. [all data]
Lee, Umano, et al., 2005
Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G.,
Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties,
Food Chem., 2005, 91, 1, 131-137, https://doi.org/10.1016/j.foodchem.2004.05.056
. [all data]
Rochat and Chaintreau, 2005
Rochat, S.; Chaintreau, A.,
Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note,
J. Agric. Food Chem., 2005, 53, 24, 9578-9585, https://doi.org/10.1021/jf058089l
. [all data]
Wu, Krings, et al., 2005
Wu, S.; Krings, U.; Zorn, H.; Berger, R.G.,
Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr.,
Food Chem., 2005, 92, 2, 221-226, https://doi.org/10.1016/j.foodchem.2004.07.013
. [all data]
Cros, Vandanjon, et al., 2003
Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P.,
IMSTEC'03 Conference Proceedings, Processing of industrial mussel cooking juices by reverse osmosis: pollution abatement and aromas recovery, Universoty of New South Wales, Sydney, Australia, 2003, 6. [all data]
Tanaka, Yamauchi, et al., 2003
Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K.,
Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography,
Nippon Shokuhin Kagaku Kogaku Kaishi, 2003, 50, 6, 278-285, https://doi.org/10.3136/nskkk.50.278
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Galindo-Cuspinera, Lubran, et al., 2002
Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A.,
Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts,
J. Agric. Food Chem., 2002, 50, 7, 2010-2015, https://doi.org/10.1021/jf011325h
. [all data]
Duque, Bonilla, et al., 2001
Duque, C.; Bonilla, A.; Bautista, E.; Zea, S.,
Exudation of low molecular wight compounds (thiobismethane, methyl isocyanide, amd methyl isothiocyanate) as a possible chemical defense mechanism in the marine sponge Ircinia felix,
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. [all data]
Korány, Mednyánszky, et al., 2000
Korány, K.; Mednyánszky, Zs.; Amtmann, M.,
Preliminary results of a recognition method visualizing the aroma and fragrance features,
Acta Aliment., 2000, 29, 2, 187-198, https://doi.org/10.1556/AAlim.29.2000.2.9
. [all data]
Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.),
J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738
. [all data]
Hirose, Joichi, et al., 1999
Hirose, S.; Joichi, A.; Nakamura, S.; Awano, K.,
Volatile components of musky scent of orchids,
Flavour Fragr. J., 1999, 14, 3, 183-184, https://doi.org/10.1002/(SICI)1099-1026(199905/06)14:3<183::AID-FFJ804>3.0.CO;2-S
. [all data]
Ngassoum, Yonkeu, et al., 1999
Ngassoum, M.B.; Yonkeu, S.; Jirovetz, L.; Buchbauer, G.; Schmaus, G.; Hammerschmidt, F.-J.H.,
Chemical composition of essential oils of Lantana camara leaves and flowers from Cameroon and Madagascar,
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Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]
Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A.,
Volatitle constituents of greem mate and roasted mate,
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Tamura, Kihara, et al., 1990
Tamura, H.; Kihara, S.; Sugisawa, H.,
A New Identification Method for Aliphatic Compounds Using Linear Equation of the GC Retention Index Value,
Agric. Biol. Chem., 1990, 54, 12, 3171-3176, https://doi.org/10.1271/bbb1961.54.3171
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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]
Seifert and King, 1982
Seifert, R.M.; King, A.D., Jr.,
Identification of some volatile constituents of Aspergillus clavatus,
J. Agric. Food Chem., 1982, 30, 4, 786-790, https://doi.org/10.1021/jf00112a044
. [all data]
Buttery and Kamm, 1980
Buttery, R.G.; Kamm, J.A.,
Volatile components of alfalfa: possible insect host plant attractants,
J. Agric. Food Chem., 1980, 28, 5, 978-981, https://doi.org/10.1021/jf60231a014
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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