2-Buten-1-ol, (E)-
- Formula: C4H8O
- Molecular weight: 72.1057
- IUPAC Standard InChI: InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+
- IUPAC Standard InChIKey: WCASXYBKJHWFMY-NSCUHMNNSA-N
- CAS Registry Number: 504-61-0
- 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. - Stereoisomers:
- Other names: trans-Crotonyl Alcohol; trans-Crotyl Alcohol; trans-2-Buten-1-Ol; trans-2-Butenol; trans-2-Butenyl alcohol; 2-(E)-Buten-1-ol; (E)-2-Buten-1-ol
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Phase change data
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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 394.4 | K | N/A | Weast and Grasselli, 1989 |
Gas phase ion energetics data
Go To: Top, Phase change 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 as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C4H8O+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.15 | EI | McAdoo and Hudson, 1983 | LBLHLM |
De-protonation reactions
C4H7O- + =
By formula: C4H7O- + H+ = C4H8O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 373.8 ± 2.9 | kcal/mol | G+TS | Graul, Schnute, et al., 1990 | gas phase; Mixture of cis and trans isomers; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 367.2 ± 2.8 | kcal/mol | CIDC | Graul, Schnute, et al., 1990 | gas phase; Mixture of cis and trans isomers; B |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
McAdoo and Hudson, 1983
McAdoo, D.J.; Hudson, C.E.,
The decompositions of metastable [C4H8O]+ ions and the [C4H8O]+ potential surface,
Org. Mass Spectrom., 1983, 18, 466. [all data]
Graul, Schnute, et al., 1990
Graul, S.T.; Schnute, M.E.; Squires, R.R.,
Gas-Phase Acidities of Carboxylic Acids and Alcohols from Collision-Induced Dissociation of Dimer Cluster Ions,
Int. J. Mass Spectrom. Ion Proc., 1990, 96, 2, 181, https://doi.org/10.1016/0168-1176(90)87028-F
. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point 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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