2,4-Hexanedione
- Formula: C6H10O2
- Molecular weight: 114.1424
- IUPAC Standard InChIKey: NDOGLIPWGGRQCO-UHFFFAOYSA-N
- CAS Registry Number: 3002-24-2
- 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: Acetone, propionyl-; Propionylacetone; Hexane-2,4-dione
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Gas phase thermochemistry data
Go To: Top, Gas Chromatography, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -105.1 | kcal/mol | Ion | Conrath, Van de Sande, et al., 1974 | Mass spectrometery (enol) |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-5 | 130. | 888.2 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | DB-5 | 150. | 892.19 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | DB-5 | 170. | 895.93 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | DB-5 | 190. | 900. | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-5 | 880. | Whitfield and Mottram, 2001 | 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 60. C; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Sil 8CB-MS | 885. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 862. | Tai and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1209. | Caldentey, Daria Fumi, et al., 1998 | 30. m/0.25 mm/0.25 μm, He; Program: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C |
References
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Conrath, Van de Sande, et al., 1974
Conrath, k.; Van de Sande, C.; Vandewalle, M.,
Studies in organic mass spectrometry. XVI. A combined approach to the structures of ions generated from the molecular ions of acyclic β-diketones through loss of small neutral molecules,
Org. Mass Spectrom., 1974, 9, 585-593. [all data]
Mijin and Antonovic, 2004
Mijin, D.Z.; Antonovic, D.G.,
Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column,
J. Serb. Chem. Soc., 2004, 69, 10, 759-767, https://doi.org/10.2298/JSC0410759M
. [all data]
Whitfield and Mottram, 2001
Whitfield, F.B.; Mottram, D.S.,
Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5,
J. Agric. Food Chem., 2001, 49, 2, 816-822, https://doi.org/10.1021/jf0008644
. [all data]
Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D.,
The effects of diet and breed on the volatile compounds of cooked lamb,
Meat Sci., 2000, 55, 2, 149-159, https://doi.org/10.1016/S0309-1740(99)00137-0
. [all data]
Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T.,
Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds,
J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t
. [all data]
Caldentey, Daria Fumi, et al., 1998
Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M.,
Volatile compounds produced by microorganisms isolated from cork,
Flavour Fragr. J., 1998, 13, 3, 185-188, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<185::AID-FFJ723>3.0.CO;2-W
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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