2-Butenal, (E)-
- Formula: C4H6O
- Molecular weight: 70.0898
- IUPAC Standard InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
- IUPAC Standard InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
- CAS Registry Number: 123-73-9
- 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. - Stereoisomers:
- Other names: Crotonaldehyde, (E)-; (E)-Crotonaldehyde; trans-Crotonaldehyde; trans-2-Butenal; Topanel CA; E-Crotonic aldehyde; E-Crotylaldehyde; trans-Crotonal; Aldehyde crotonique; β-Methyl acrolein, trans; NCI-C56279; Rcra waste number U053; Topanel; But-(E)-2-enal; (E)-2-Butenal; (E)-But-2-enal; t-2-Butenal; 2-Butenal, (2E)-; 2-Butenal; Crotonal; Crotonaldehyde
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 9.316 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Thermodynamic functions calculated by [ Compton D.A.C., 1977] are larger than recommended ones up to 1.5 and 2.0 J/mol*K for Cp(T) and S(T), respectively. [ Durig J.R., 1976] have calculated thermodynamic functions for s-trans conformer. Their Cp(T) and S(T) values are lower than those of [ Thermodynamics Research Center, 1997] by 1-4 J/mol*K. |
| 12.57 | 100. | ||
| 15.24 | 150. | ||
| 17.67 | 200. | ||
| 21.22 | 273.15 | ||
| 22.45 | 298.15 | ||
| 22.54 | 300. | ||
| 27.316 | 400. | ||
| 31.592 | 500. | ||
| 35.263 | 600. | ||
| 38.394 | 700. | ||
| 41.06 | 800. | ||
| 43.38 | 900. | ||
| 45.36 | 1000. | ||
| 47.06 | 1100. | ||
| 48.54 | 1200. | ||
| 49.81 | 1300. | ||
| 50.91 | 1400. | ||
| 51.86 | 1500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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
View reactions leading to C4H6O+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.73 | PE | Van Dam and Oskam, 1978 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, 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 | FOOD RESEARCH REPORT 122, K.E. MURRAY & COLLEAGUES, DIV OF FOOD RESEARCH, CSIRO, AUSTRALIA |
| NIST MS number | 53568 |
References
Go To: Top, Gas phase thermochemistry data, 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.
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Compton D.A.C., 1977
Compton D.A.C.,
Values for the gas-phase thermodynamic functions of conjugated compounds existing as a mixture of conformers,
J. Chem. Soc. Perkin Trans. 2, 1977, 1307-1311. [all data]
Durig J.R., 1976
Durig J.R.,
Low-frequency vibrations of crotonaldehyde,
Spectrochim. Acta, 1976, A32, 807-818. [all data]
Van Dam and Oskam, 1978
Van Dam, H.; Oskam, A.,
He(I) and He(II) photoelectron spectra of some substituted ethylenes,
J. Electron Spectrosc. Relat. Phenom., 1978, 13, 273. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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