2-Hexanone
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChI: InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
- 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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Van Den Dool and Kratz RI, 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 | Supelcowax-10 | Innowax | CP-Wax 52CB | Supelcowax-10 | FFAP |
| Column length (m) | 30. | 60. | 50. | 60. | 50. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.22 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.21 | 0.25 | 0.25 |
| Program | 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) | 35C (1min) => 3C/min => 170C => 4C/min => 200C (20min) | 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min) | 40C => (6C/min) => 80C(6min) => (15C/min) => 200C(10min) | 20C (5min) => 2C/min => 70C => 4C/min => 210C |
| I | 1082. | 1092. | 1095. | 1078. | 1083. |
| Reference | Bianchi, Careri, et al., 2007 | Larráyoz, Addis, et al., 2001 | Madruga and Mottram, 1998 | Baek and Cadwallader, 1996 | Yasuhara, 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M.,
Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness,
J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393
. [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]
Madruga and Mottram, 1998
Madruga, M.S.; Mottram, D.S.,
The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine,
J. Braz. Chem. Soc., 1998, 9, 3, 261-271, https://doi.org/10.1590/S0103-50531998000300010
. [all data]
Baek and Cadwallader, 1996
Baek, H.H.; Cadwallader, K.R.,
Volatile compounds in flavor concentrates produced from crayfish-processing byproducts with and without protease treatment,
J. Agric. Food Chem., 1996, 44, 10, 3262-3267, https://doi.org/10.1021/jf960023q
. [all data]
Yasuhara, 1987
Yasuhara, A.,
Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry,
J. Chromatogr., 1987, 387, 371-378, https://doi.org/10.1016/S0021-9673(01)94539-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.