Hexanoic acid, 5-oxo-, methyl ester
- Formula: C7H12O3
- Molecular weight: 144.1684
- IUPAC Standard InChI: InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
- IUPAC Standard InChIKey: AVVPOKSKJSJVIX-UHFFFAOYSA-N
- CAS Registry Number: 13984-50-4
- 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: Methyl 4-acetylbutyrate; Methyl 5-oxohexanoate; 5-Oxohexanoic acid methyl ester; Methyl ester of 5-oxohexanoic acid
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Gas phase ion energetics 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.6 ± 0.2 | EI | Howe, Williams, et al., 1969 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H6O2+ | 11.5 ± 0.2 | ? | EI | Howe, Williams, et al., 1969 | |
| C6H8O2+ | 9.8 ± 0.2 | CH3OH | EI | Howe, Williams, et al., 1969 | |
| C6H9O2+ | 11.1 ± 0.3 | CH3O | EI | Howe and Williams, 1968 |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Howe, Williams, et al., 1969
Howe, I.; Williams, D.H.; Kingston, D.G.I.; Tannenbaum, H.P.,
Substituent effects in the mass spectra of some - and -substituted methyl butyrates,
J. Chem. Soc. B, 1969, 439. [all data]
Howe and Williams, 1968
Howe, I.; Williams, D.H.,
Studies in mass spectrometry. XXX. Substituent effects in mass spectrometry. Comparison of charge localization and quasi-equilibrium theories,
J. Am. Chem. Soc., 1968, 90, 5461. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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