HC≡CCOCH2CH2CH3
- Formula: C6H8O
- Molecular weight: 96.1271
- IUPAC Standard InChI: InChI=1S/C6H8O/c1-3-5-6(7)4-2/h2H,3,5H2,1H3
- IUPAC Standard InChIKey: KSJAIMUFADDAOP-UHFFFAOYSA-N
- CAS Registry Number: 689-00-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 1-Hexyn-3-one; Ethynyl propyl ketone; Hex-1-yn-3-one; 1-Hexyne-3-one
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Phase change data
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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
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 338.7 | 0.133 | 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:
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 C6H8O+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.22 ± 0.04 | EI | Turecek, Havlas, et al., 1986 | LBLHLM |
| 9.94 | PE | Carlier and Mouvier, 1979 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C4H4O+ | 10.08 | C2H4 | EI | Burgers, Holmes, et al., 1982 | LBLHLM |
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]
Turecek, Havlas, et al., 1986
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]
Carlier and Mouvier, 1979
Carlier, P.; Mouvier, G.,
Etude par spectrometrie de photoelectrons de la structure electronique des ynals et des ynones conjugues,
J. Electron Spectrosc. Relat. Phenom., 1979, 17, 169. [all data]
Burgers, Holmes, et al., 1982
Burgers, P.C.; Holmes, J.L.; Lossing, F.P.; Mommers, A.A.; Povel, F.R.; Terlouw, J.K.,
Isomeric and tautomeric [C4H4O]+ ions. Their thermochemistry and collisionally induced fragmentation characteristics,
Can. J. Chem., 1982, 60, 2246. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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