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
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- 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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Gas phase ion energetics data
Go To: Top, Gas Chromatography, 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° | 1564. ± 12. | kJ/mol | G+TS | Graul, Schnute, et al., 1990 | gas phase; Mixture of cis and trans isomers; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1536. ± 12. | kJ/mol | CIDC | Graul, Schnute, et al., 1990 | gas phase; Mixture of cis and trans isomers; B |
Gas Chromatography
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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 654. | Rembold, Wallner, et al., 1989 | 30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1215. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F.,
Volatile components of chickpea (Cicer arietinum L.) seed,
J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018
. [all data]
Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R.,
Aroma-active compounds in Kimchi during fermentation,
J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
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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