2-Hexanol, 2-methyl-
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChI: InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3
- IUPAC Standard InChIKey: KRIMXCDMVRMCTC-UHFFFAOYSA-N
- CAS Registry Number: 625-23-0
- 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: Butyldimethylcarbinol; 2-Methyl-2-hexanol; 2-Methyl-2-hydroxyhexane; 1,1-Dimethyl-1-pentanol; 2-Methyl-2-hexanoI; Methyl-2 hexanol-2; 2-methylhexan-2-ol
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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 as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H7O+ | 9.82 | 1-C4H9 | EI | Holmes, Lossing, et al., 1988 | LL |
De-protonation reactions
C7H15O- + =
By formula: C7H15O- + H+ = C7H16O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1555. ± 8.8 | kJ/mol | G+TS | Higgins and Bartmess, 1998 | gas phase; B |
| ΔrH° | 1555. ± 12. | kJ/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1528. ± 8.4 | kJ/mol | IMRE | Higgins and Bartmess, 1998 | gas phase; B |
| ΔrG° | 1527. ± 11. | kJ/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
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.
Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; Maccoll, A.,
Heats of formation of alkyl radicals from appearance energies,
J. Am. Chem. Soc., 1988, 110, 7339. [all data]
Higgins and Bartmess, 1998
Higgins, P.R.; Bartmess, J.E.,
The Gas Phase Acidities of Long Chain Alcohols.,
Int. J. Mass Spectrom., 1998, 175, 1-2, 71-79, https://doi.org/10.1016/S0168-1176(98)00125-6
. [all data]
Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T.,
The gas phase acidity of aliphatic alcohols,
J. Am. Chem. Soc., 1983, 105, 2203. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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