Benzoic acid, 4-methyl-, 2-methylpropyl ester
- Formula: C12H16O2
- Molecular weight: 192.2542
- IUPAC Standard InChI: InChI=1S/C12H16O2/c1-9(2)8-14-12(13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
- IUPAC Standard InChIKey: IELVQABKIBOBRG-UHFFFAOYSA-N
- CAS Registry Number: 29240-30-0
- 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: p-Toluic acid, isobutyl ester; Isobutyl 4-methylbenzoate; 2-Methylpropyl 4-methylbenzoate
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C8H8O2+ | 9.63 ± 0.05 | C4H8 | EI | Tajima, Yanagisawa, et al., 1980 | |
| C8H9O2+ | 9.00 ± 0.02 | C4H7 | EI | Tajima, Yanagisawa, et al., 1980 |
Mass spectrum (electron ionization)
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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | V.Zaikin,Inst.Petrochem.Synth.,RAS,Moscow |
| NIST MS number | 293447 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tajima, Yanagisawa, et al., 1980
Tajima, S.; Yanagisawa, T.; Azami, T.; Tsuchiya, T.,
Temperature effect on the single and double hydrogen atom transfer reactions in o-, m-, and p-toluic acid butyl esters,
Org. Mass Spectrom., 1980, 15, 609. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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