1-Buten-3-yn-2-ol
- Formula: C4H4O
- Molecular weight: 68.0740
- IUPAC Standard InChI: InChI=1S/C4H4O/c1-3-4(2)5/h1,5H,2H2
- IUPAC Standard InChIKey: RYEFLTCEZABBRX-UHFFFAOYSA-N
- CAS Registry Number: 103905-52-8
- 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. - Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
Gas phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 20. ± 2. | kcal/mol | Ion | Turecek, Havlas, et al., 1986 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C4H4O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°(+) ion | 226. | kcal/mol | N/A | N/A |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.92 ± 0.03 | EI | Turecek, Havlas, et al., 1986, 2 | LBLHLM |
| >9.0 | EI | Holmes and Terlouw, 1979 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H4+ | 10.22 ± 0.08 | CO | EI | Turecek, Havlas, et al., 1986, 2 | LBLHLM |
| C4HO+ | 11.20 ± 0.07 | CH3 | EI | Turecek, Havlas, et al., 1986, 2 | LBLHLM |
References
Go To: Top, Gas phase thermochemistry 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.
Turecek, Havlas, et al., 1986
Turecek, F.; Havlas, Z.; Maquin, F.; Gaumann, T.,
Mass spectra of organic compounds. Part 8. 1-buten-3-yn-2-ol. A new kinetically unstable C4H4O isomer,
Helv. Chim. Acta, 1986, 69, 683-691. [all data]
Turecek, Havlas, et al., 1986, 2
Turecek, F.; Havlas, Z.; Maquin, F.; Gaumann, T.,
72. The mass spectra of organic compounds 1-buten-3-yn-2-ol. A new kinetically unstable C4H4O isomer,
Helv. Chim. Acta, 1986, 69, 683. [all data]
Holmes and Terlouw, 1979
Holmes, J.L.; Terlouw, J.K.,
Structures of [C4H4O]+ ions produced from 2- and 4-pyrone,
J. Am. Chem. Soc., 1979, 101, 4973. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.