2-Pentanone, 3-methyl-
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChI: InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N
- CAS Registry Number: 565-61-7
- 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: sec-Butyl Methyl ketone; Methyl sec-butyl ketone; Methyl 1-methylpropyl ketone; 3-Methyl-2-pentanone; sec-C4H9COCH3; 3-Methylpentan-2-one
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Gas phase ion energetics data
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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 9.21 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.20 ± 0.05 | EI | Bouchoux, Flammang, et al., 1984 | LBLHLM |
| 9.22 | EI | Holmes, Fingas, et al., 1981 | LLK |
| 9.209 ± 0.005 | PE | Hernandez, Masclet, et al., 1977 | LLK |
| 9.69 | EI | Hatada and Hirota, 1965 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C4H8O+ | 9.52 | C2H4 | EI | Holmes and Lossing, 1980 | LLK |
| C4H9+ | 10.78 ± 0.05 | CH3CO | EI | Holmes and Lossing, 1984 | LBLHLM |
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.
Bouchoux, Flammang, et al., 1984
Bouchoux, G.; Flammang, R.; Hoppilliard, Y.; Jaudon, P.; Maquestiau, A.; Meyrant, P.,
Mecanismes de formation des ions [C5H9O]+ a partir des cetones [CH3COC4H9]+,
Spectroscopy Ottawa, 1984, 3, 1. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G.,
Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques,
J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]
Hatada and Hirota, 1965
Hatada, M.; Hirota, K.,
The ionization and dissociation of aliphatic ketones under electron impact. II. Methyl-sec-butylketone and methyl-tert-butylketone,
Z. Physik. Chem. (Frankfurt), 1965, 44, 328. [all data]
Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P.,
Gas-phase heats of formation of keto and enol ions of carbonyl compounds.,
J. Am. Chem. Soc., 1980, 102, 1591. [all data]
Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P.,
Heats of formation of organic radicals from appearance energies,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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