Benzenebutanoic acid, 4-nitro-, methyl ester
- Formula: C11H13NO4
- Molecular weight: 223.2252
- IUPAC Standard InChI: InChI=1S/C11H13NO4/c1-16-11(13)4-2-3-9-5-7-10(8-6-9)12(14)15/h5-8H,2-4H2,1H3
- IUPAC Standard InChIKey: IIDUVWAKHMUVPN-UHFFFAOYSA-N
- CAS Registry Number: 20637-02-9
- 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: Butyric acid, 4-(p-nitrophenyl)-, methyl ester; Methyl 4-(4-nitrophenyl)butanoate; 4-(4-Nitrophenyl)butanoic acid methyl ester
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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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.3 ± 0.2 | EI | Howe, Williams, et al., 1969 |
| 8.9 ± 0.3 | EI | Howe and Williams, 1968 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H6O2+ | 11.1 ± 0.2 | ? | EI | Howe, Williams, et al., 1969 | |
| C7H6NO2+ | 14.0 ± 0.2 | ? | EI | Howe, Williams, et al., 1969 | |
| C8H7NO2+ | 11.2 ± 0.2 | ? | EI | Howe, Williams, et al., 1969 | |
| C10H10NO3+ | 11.2 ± 0.2 | CH3O | EI | Howe, Williams, et al., 1969 |
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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Due to licensing restrictions, this spectrum cannot be downloaded.
| 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. |
|---|---|
| NIST MS number | 10574 |
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.
Howe, Williams, et al., 1969
Howe, I.; Williams, D.H.; Kingston, D.G.I.; Tannenbaum, H.P.,
Substituent effects in the mass spectra of some - and -substituted methyl butyrates,
J. Chem. Soc. B, 1969, 439. [all data]
Howe and Williams, 1968
Howe, I.; Williams, D.H.,
Studies in mass spectrometry. XXX. Substituent effects in mass spectrometry. Comparison of charge localization and quasi-equilibrium theories,
J. Am. Chem. Soc., 1968, 90, 5461. [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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