Ethanone, 1-(2,4,6-trimethylphenyl)-
- Formula: C11H14O
- Molecular weight: 162.2283
- IUPAC Standard InChI: InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3
- IUPAC Standard InChIKey: XWCIICLTKWRWCI-UHFFFAOYSA-N
- CAS Registry Number: 1667-01-2
- 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: Acetophenone, 2',4',6'-trimethyl-; Acetomesitylene; Mesityl methyl ketone; Methyl 2,4,6-trimethylphenyl ketone; 2',4',6'-Trimethylacetophenone; 1-(2,4,6-Trimethylphenyl)-ethanone; 2,4,6-Trimethyl-acetophenone; Acetylmesitylene; 1,3,5-Trimethyl-2-acetylbenzene; 1-(2,4,6-Trimethylphenyl)-1-ethanone; 1-Acetyl-2,4,6-trimethylbenzene; Methyl mesityl ketone; NSC 65636
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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 | -205. ± 4.2 | kJ/mol | Ccb | Baker and Tweed, 1941 | Heat of formation derived by Cox and Pilcher, 1970 |
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.490 ± 0.043 | ECD | Wentworth and Ristau, 1969 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.2 | PE | Centineo, Fragala, et al., 1978 | LLK |
| 8.50 | PE | Centineo, Fragala, et al., 1978 | Vertical value; LLK |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Baker and Tweed, 1941
Baker, J.W.; Tweed, W.T.,
Mechanism of aromatic side-chain reactions, with special reference to the polar effects of substituents. Part X. Physical and chemical evidence relating to the polar effect of o-methyl substituents in derivatives of the type C6H2Me3.CO.CH2R,
J. Chem. Soc., 1941, 796-802. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Wentworth and Ristau, 1969
Wentworth, W.E.; Ristau, W.,
Thermal Electron Attachment Involving a Change in Molecular Geometry,
J. Phys. Chem., 1969, 73, 7, 2126, https://doi.org/10.1021/j100727a005
. [all data]
Centineo, Fragala, et al., 1978
Centineo, G.; Fragala, I.; Bruno, G.; Spampinato, S.,
Photoelectron spectroscopy of benzophenone, acetophenone and their ortho-alkyl derivatives,
J. Mol. Struct., 1978, 44, 203. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
EA Electron affinity ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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