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, 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 | TR-5 MS | HP-5 | Squalane | Methyl Silicone | Methyl Silicone |
Column length (m) | 15. | 50. | |||
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | |||
Phase thickness (μm) | 0.25 | 1.05 | |||
Program | 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) | not specified | not specified | not specified | not specified |
I | 797. | 791. | 778. | 747. | 768. |
Reference | Kurashov, Mitrukova, et al., 2014 | Pugliese, Sirtori, et al., 2009 | Chen, 2008 | Chen and Feng, 2007 | Feng and Mu, 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 MS | HP-5MS | HP-5 | Methyl Silicone | DB-1 |
Column length (m) | 60. | 60. | 60. | ||
Carrier gas | Helium | He | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.0 | 1.0 | 0.25 | ||
Program | 40 0C (2 min) 6 0C/min -> 100 0C 4 0C/min -> 180 0C 8 0C/min -> 250 0C (12 min) | not specified | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) | 33C(5min) => 2C/min => 50c => 5C/min => 225C |
I | 795. | 791. | 788. | 769. | 756. |
Reference | Liu, Xu, et al., 2007 | Mallia, Escher, et al., 2007 | Splivallo, Bossi, et al., 2007 | Blunden, Aneja, et al., 2005 | Cramer, Mattinson, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | DB-5 | HP-1 | SE-30 |
Column length (m) | 60. | 50. | 50. | ||
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1. | 1.05 | 1.05 | ||
Program | not specified | 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) | 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) | not specified | not specified |
I | 782. | 791. | 791. | 767. | 772. |
Reference | Thierry, Maillard, et al., 2005 | Garcia-Estaban, Ansorena, et al., 2004 | Garcia-Estaban, Ansorena, et al., 2004, 2 | Junkes, Amboni, et al., 2004 | Vinogradov, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-5 | Polydimethyl siloxane | BPX-5 | Methyl phenyl siloxane (not specified) |
Column length (m) | 60. | 60. | 60. | ||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | ||
Phase thickness (μm) | 1. | 0.25 | 1. | ||
Program | not specified | 35C => 5C/min => 120C => 2C/min => 160C => 7C/min => 250C | not specified | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) | not specified |
I | 786. | 790. | 767. | 788. | 787. |
Reference | Begnaud, Pérès, et al., 2003 | Chung, Heymann, et al., 2003 | Junkes, Castanho, et al., 2003 | Machiels, van Ruth, et al., 2003 | Poligne, Collignan, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 MS | Methyl Silicone | SPB-1 | Polydimethyl siloxanes | DB-1 |
Column length (m) | 30. | 60. | 60. | ||
Carrier gas | Helium | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.53 | 0.32 | ||
Phase thickness (μm) | 1.0 | 5. | 0.25 | ||
Program | not specified | not specified | 40C(6min) => 5C/min => 80C => 10C/min => 200C | not specified | not specified |
I | 806. | 768. | 771. | 768. | 768. |
Reference | Luo and Agnew, 2001 | Estrada and Gutierrez, 1999 | Flanagan, Streete, et al., 1997 | Zenkevich and Chupalov, 1996 | Ciccioli, Cecinato, et al., 1994 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | SPB-1 | SPB-1 | DB-1 | DB-1 |
Column length (m) | 60. | 60. | 60. | 30. | 30. |
Carrier gas | Helium | Helium | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.53 | 0.53 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 5.0 | 5.0 | 0.25 | 0.25 |
Program | 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min | 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 | 768. | 771. | 787. | 769. | 769. |
Reference | Ciccioli, Brancaleoni, et al., 1993 | Strete, Ruprah, et al., 1992 | Strete, Ruprah, et al., 1992 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-1 |
Column length (m) | |
Carrier gas | |
Substrate | |
Column diameter (mm) | |
Phase thickness (μm) | |
Program | not specified |
I | 787. |
Reference | Ramsey and Flanagan, 1982 |
Comment | 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.
Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V.,
Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press),
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Pugliese, C.; Sirtori, F.; Ruiz, J.; Martin, D.; Parenti, S.; Franci, O.,
Effect of pasture on chestnut or acorn on fatty acid composition and aromatic profile of fat of China Senece dry-cured ham,
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Chen, 2008
Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
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Chen and Feng, 2007
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QSPR study on gas chromatography retention index of some organic pollutants,
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Feng, H.; Mu, L.-L.,
Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index,
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Liu, Xu, et al., 2007
Liu, Y.; Xu, X.-L.; Zhou, G.-H.,
Comparative study of volatile compounds in traditional Chinese Nanjing marinated duck by different extraction techniques,
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Mallia, Escher, et al., 2007
Mallia, S.; Escher, F.; Rehberger, B.; Schlichtherle-Cerny, H.,
Aroma-active secondary oxidation products of butter, 3rd QLIF Congress, Hohenheim, Germany, March 20-23, 2007, 2007, retrieved from http://orgprints.org/view/projects/intconfqlif2007.html; http://orgprints.org/9734/. [all data]
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,
Phytochemistry, 2007, 68, 20, 2584-2598, https://doi.org/10.1016/j.phytochem.2007.03.030
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Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A.,
Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina,
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Cramer, Mattinson, et al., 2005
Cramer, A.-C.J.; Mattinson, D.S.; Fellman, J.K.; Baik, B.-K.,
Analysis of volatile compounds from various types of barley cultivars,
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Thierry, Maillard, et al., 2005
Thierry, A.; Maillard, M.-B.; Bonnarme, P.; Roussel, E.,
The addition of Propionibacterium freudenreichii to raclette cheese induces biochemical changes and enhances flavor development,
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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),
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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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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,
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Chung, Heymann, et al., 2003
Chung, S.-J.; Heymann, H.; Grün, I.U.,
Application of GPA and PLSR in correlating sensory and chemical data sets,
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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,
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Machiels, van Ruth, et al., 2003
Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L.,
Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats,
Talanta, 2003, 60, 4, 755-764, https://doi.org/10.1016/S0039-9140(03)00133-4
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Poligne, Collignan, et al., 2002
Poligne, I.; Collignan, A.; Trystram, G.,
Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork,
Food Eng. Physical Properties, 2002, 67, 8, 2976-2986. [all data]
Luo and Agnew, 2001
Luo, J.; Agnew, M.P.,
Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes,
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Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
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Flanagan, Streete, et al., 1997
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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]
Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A.,
New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments,
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Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R.,
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Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M.,
Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry,
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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,
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Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
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Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
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Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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