2-Hexanone
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChIKey: QQZOPKMRPOGIEB-UHFFFAOYSA-N
- CAS Registry Number: 591-78-6
- 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. - Isotopologues:
- Other names: n-Butyl methyl ketone; Butyl methyl ketone; Hexan-2-one; Methyl butyl ketone; Methyl n-butyl ketone; 2-Oxohexane; n-C4H9COCH3; Hexanone-2; Ketone, butyl methyl; MBK; MNBK; Propylacetone
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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 | DB-Wax | DB-Wax | DB-Wax | RTX-Wax | ZB-Wax |
Column length (m) | 30. | 60. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Hydrogen | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.50 | 0.50 | 0.25 | 0.5 | 0.25 |
Tstart (C) | 40. | 40. | 30. | 40. | 40. |
Tend (C) | 260. | 210. | 230. | 220. | 250. |
Heat rate (K/min) | 4. | 2. | 8. | 10. | 5. |
Initial hold (min) | 5. | 5. | 5. | 2. | |
Final hold (min) | 70. | 10. | 10. | 5. | |
I | 1100. | 1069. | 1075. | 1083. | 1074. |
Reference | Shimadzu, 2012 | Moon and Shibamoto, 2010 | Karlsson, Birgersson, et al., 2009 | Prososki, Etzel, et al., 2007 | N/A |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | ZB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | Helium | He | Nitrogen | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | |
Tstart (C) | 40. | 40. | 30. | 30. | 40. |
Tend (C) | 250. | 260. | 250. | 250. | 200. |
Heat rate (K/min) | 5. | 4. | 4. | 4. | 2. |
Initial hold (min) | 2. | 1. | 1. | 10. | |
Final hold (min) | 5. | ||||
I | 1077. | 1100. | 1077. | 1088. | 1107. |
Reference | N/A | Shimadzu Corporation, 2003 | Tanaka, Yamauchi, et al., 2003 | Tanaka, Yamauchi, et al., 2003 | Tamura, Boonbumrung, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | Carbowax 20M | SP-1000 | Carbowax 20M |
Column length (m) | 60. | 60. | 80. | 25. | 150. |
Carrier gas | He | He | N2 | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.2 | 0.64 |
Phase thickness (μm) | 1. | 0.43 | |||
Tstart (C) | 50. | 40. | 70. | 60. | 50. |
Tend (C) | 200. | 200. | 170. | 190. | 170. |
Heat rate (K/min) | 3. | 2. | 2. | 4. | 1. |
Initial hold (min) | 2. | ||||
Final hold (min) | 40. | 30. | 30. | ||
I | 1068. | 1078. | 1070. | 1095. | 1100. |
Reference | Horiuchi, Umano, et al., 1998 | Umano, Hagi, et al., 1995 | Anker, Jurs, et al., 1990 | De Llano D.G., Ramos M., et al., 1990 | Buttery, Kamm, et al., 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | Carbowax 20M | Carbowax 20M |
Column length (m) | 31. | 150. |
Carrier gas | Helium | He |
Substrate | ||
Column diameter (mm) | 0.50 | 0.64 |
Phase thickness (μm) | ||
Tstart (C) | 40. | 50. |
Tend (C) | 200. | 170. |
Heat rate (K/min) | 10. | 1. |
Initial hold (min) | 10. | |
Final hold (min) | 60. | |
I | 1076. | 1080. |
Reference | Labropoulos, Palmer, et al., 1982 | Seifert and King, 1982 |
Comment | 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.
Shimadzu, 2012
Shimadzu, Pharmaceutical Related,
Analysis of pharmaceutical residual solvent (observation of separation) (1) - GC, 2012, retrieved from www.shimadzu.ru/applications/Applicationspdf/GC/Pharma/Pharmaceutical residual solvents GC.pdf. [all data]
Moon and Shibamoto, 2010
Moon, J.-K.; Shibamoto, T.,
Formation of volatile chemicals from thermal degradation of less volatile cofee components: quinic acid, caffeic acid, and chlorogenic acid,
J. Agric. Food Chem., 2010, 58, 9, 5465-5470, https://doi.org/10.1021/jf1005148
. [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]
Prososki, Etzel, et al., 2007
Prososki, R.A.; Etzel, M.R.; Rankin, S.A.,
Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder,
J. Dairy Sci., 2007, 90, 2, 523-531, https://doi.org/10.3168/jds.S0022-0302(07)71535-7
. [all data]
Shimadzu Corporation, 2003
Shimadzu Corporation,
Analysis of pharmaceutical residual solvent (observation of separation), 2003, retrieved from http://www.shimadzu.com.br/analitica/aplicacoes/book/pharm69.pdf. [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
. [all data]
Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W.,
Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand,
Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68
. [all data]
Horiuchi, Umano, et al., 1998
Horiuchi, M.; Umano, K.; Shibamoto, T.,
Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide,
J. Agric. Food Chem., 1998, 46, 12, 5232-5237, https://doi.org/10.1021/jf980482m
. [all data]
Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T.,
Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system,
J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
De Llano D.G., Ramos M., et al., 1990
De Llano D.G.; Ramos M.; Polo C.; Sanz J.; Martinez-Castro I.,
Evolution of the volatile components of an artisanal blue cheese during ripening,
J. Dairy Sci., 1990, 73, 7, 1676-1683, https://doi.org/10.3168/jds.S0022-0302(90)78842-X
. [all data]
Buttery, Kamm, et al., 1984
Buttery, R.G.; Kamm, J.A.; Ling, L.C.,
Volatile components of red clover leaves, flowers, and seed pods: possible insect attractants,
J. Agric. Food Chem., 1984, 32, 2, 254-256, https://doi.org/10.1021/jf00122a019
. [all data]
Labropoulos, Palmer, et al., 1982
Labropoulos, A.E.; Palmer, J.K.; Tao, P.,
Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes,
J. Dairy Sci., 1982, 65, 2, 191-196, https://doi.org/10.3168/jds.S0022-0302(82)82176-0
. [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]
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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