5-Methylhexane-2,4-dione, keto form
- Formula: C7H12O2
- Molecular weight: 128.1690
- IUPAC Standard InChIKey: KHZGUWAFFHXZLC-UHFFFAOYSA-N
- CAS Registry Number: 7307-03-1
- 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: 5-Methyl-2,4-hexanedione (enol); 5-Methyl-2,4-hexanedione
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Gas phase thermochemistry data
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -452.7 | kJ/mol | Ion | Conrath, Van de Sande, et al., 1974 | Mass spectrometery (enol) |
Reaction thermochemistry data
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: C7H12O2 = C7H12O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -13. ± 0.8 | kJ/mol | Eqk | Calmon, 1969 | liquid phase; NMR |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-5 | 130. | 940.17 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | DB-5 | 150. | 944.07 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | DB-5 | 170. | 945.33 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | DB-5 | 190. | 950.54 | Mijin and Antonovic, 2004 | 60. m/0.321 mm/0.25 μm, N2 |
References
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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]
Calmon, 1969
Calmon, J.P.,
Thermodynamic functions of enolization of aliphatic β-diketones,
C. R. Acad. Sci. Paris, 1969, 268, 1435-1438. [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]
Notes
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- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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