2-Octanone

• Formula: C₈H₁₆O
• Molecular weight: 128.2120
• IUPAC Standard InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N Copy
• CAS Registry Number: 111-13-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: n-Hexyl methyl ketone; Hexyl methyl ketone; Methyl hexyl ketone; Methyl n-hexyl ketone; Octan-2-one; n-C6H13COCH3; Octanone-2
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• Information on this page:
  • Van Den Dool and Kratz RI, non-polar column, temperature ramp
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
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  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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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

References

Go To: Top, Van Den Dool and Kratz RI, non-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.

Engel and Ratel, 2007
Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [all data]

Kallio, Jussila, et al., 2006
Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T., Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest, J. Chromatogr. A, 2006, 1125, 2, 234-243, https://doi.org/10.1016/j.chroma.2006.05.050 . [all data]

Ziegenbein, Hanssen, et al., 2006
Ziegenbein, F.C.; Hanssen, H.-P.; König, W.A., Chemical constituents of the essential oils of three wood-rotting fungi, Flavour Fragr. J., 2006, 21, 5, 813-816, https://doi.org/10.1002/ffj.1732 . [all data]

Elmore, Cooper, et al., 2005
Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 2005, 69, 2, 233-242, https://doi.org/10.1016/j.meatsci.2004.07.002 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3 . [all data]

Pino and Marbot, 2001
Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g . [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 2000, 905, 1-2, 233-240, https://doi.org/10.1016/S0021-9673(00)00990-0 . [all data]

Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 2000, 67, 2, 273-285, https://doi.org/10.1017/S0022029900004106 . [all data]

Valero, Sanz, et al., 1999
Valero, E.; Sanz, J.; Martinez-Castro, I., Volatile components in microwave- and conventionally-heated milk, Food Chem., 1999, 66, 3, 333-338, https://doi.org/10.1016/S0308-8146(99)00069-2 . [all data]

Li, Wang, et al., 1998
Li, W.; Wang, H.; Sun, Y.; Huang, A.; Sun, Y., Capillary gas chromatographic analysis of volatile components in goat feces, Fenxi Huaxue, 1998, 26, 8, 935-939. [all data]

Moio and Addeo, 1998
Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 1998, 65, 2, 317-333, https://doi.org/10.1017/S0022029997002768 . [all data]

Misharina and Golovnya, 1996
Misharina, T.A.; Golovnya, R.V., Study of the composition of volatiles in raw and processed sardine by gas chromatography and gas chromatography-mass spectrometry, Zh. Anal. Khim., 1996, 51, 7, 791-795. [all data]

Stashenko, Villa, et al., 1995
Stashenko, E.E.; Villa, H.S.; Combariza, M.Y., Comparative study of Colombian rue oils by high resolution gas chromatography using different detection systems, J. Microcolumn Sep., 1995, 7, 2, 117-122, https://doi.org/10.1002/mcs.1220070204 . [all data]

Misharina, Golovnya, et al., 1992
Misharina, T.A.; Golovnya, R.V.; Artamonova, M.P.; Zhuravskaya, N.K., Identification of volatile components of a model system with meat aroma, Zh. Anal. Khim., 1992, 47, 850-857. [all data]

Zhang and Ho, 1989
Zhang, Y.; Ho, C.-T., Volatile compounds formed from thermnal interaction of 2,4-decadienal with cysteine and glutathione, J. Agric. Food Chem., 1989, 37, 4, 1016-1020, https://doi.org/10.1021/jf00088a044 . [all data]

Guichard and Souty, 1988
Guichard, E.; Souty, M., Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties, Z. Lebensm. Unters. Forsch., 1988, 186, 4, 301-307, https://doi.org/10.1007/BF01027031 . [all data]

Huang, Bruechert, et al., 1987
Huang, T.-C.; Bruechert, L.J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Effect of lipids and carbohydrates on thermal generation of volatiles from commercial zein, J. Agric. Food Chem., 1987, 35, 6, 985-990, https://doi.org/10.1021/jf00078a030 . [all data]

Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607 . [all data]

Schreyen, Dirinck, et al., 1976
Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 1976, 24, 2, 336-341, https://doi.org/10.1021/jf60204a056 . [all data]

Golovnya and Uraletz, 1971
Golovnya, V.; Uraletz, V.P., Gas chromatographic analysis of flavour components with correlation isothermal retention indices, J. Chromatogr., 1971, 61, 65-71, https://doi.org/10.1016/S0021-9673(00)92384-7 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-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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