2-Cyclohexen-1-one, 4,4-dimethyl-
- Formula: C8H12O
- Molecular weight: 124.1803
- IUPAC Standard InChI: InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
- IUPAC Standard InChIKey: HAUNPYVLVAIUOO-UHFFFAOYSA-N
- CAS Registry Number: 1073-13-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: 4,4-Dimethyl-2-cyclohexen-1-one; 4,4-Dimethyl-2-cyclohexenone; 4,4-Dimethylcyclohexenone
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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: John E. Bartmess
De-protonation reactions
C8H11O- + =
By formula: C8H11O- + H+ = C8H12O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 365.5 ± 2.1 | kcal/mol | G+TS | Bartmess and Kiplinger, 1986 | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 357.7 ± 2.0 | kcal/mol | IMRE | Bartmess and Kiplinger, 1986 | gas phase; value altered from reference due to change in acidity scale |
Gas Chromatography
Go To: Top, Gas phase ion energetics 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
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1651. | Souza, Re-Poppi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 5. K/min; Tend: 240. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bartmess and Kiplinger, 1986
Bartmess, J.E.; Kiplinger, J.P.,
'Kinetic' vs. thermodynamic acidities of enones in the gas phase,
J. Org. Chem., 1986, 51, 2173. [all data]
Souza, Re-Poppi, et al., 2012
Souza, J.B.G.; Re-Poppi, N.; Raposo, J.L.(Jr).,
Characterization of pyroligneous acid used in agriculture by gas chromatography - mass spectrometry (in press),
J. Braz. Chem. Soc., 2012, 00, 00, 1-8. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
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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