3-Buten-2-one, 4-phenyl-
- Formula: C10H10O
- Molecular weight: 146.1858
- IUPAC Standard InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
- IUPAC Standard InChIKey: BWHOZHOGCMHOBV-UHFFFAOYSA-N
- CAS Registry Number: 122-57-6
- 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: Acetocinnamone; Benzalacetone; Benzylideneacetone; Methyl β-styryl ketone; Methyl styryl ketone; 2-Phenylvinyl methyl ketone; 4-Phenyl-3-buten-2-one; 4-Phenylbutenone; 1-Buten-3-one-1-phenyl; Benzalaceton; Styryl methyl ketone; 4-Phenylbut-3-en-2-one; 1-Phenyl-1-buten-3-one; 4-Phenyl-3-butene-2-one; Ketone, methyl styryl; Methyl 2-phenylvinyl ketone; NSC 5605
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase ion energetics data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman
View reactions leading to C10H10O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 8.8 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.8 | EI | Schaldach, Grotemeyer, et al., 1981 | LLK |
| 8.8 | EI | Grutzmacher, Schaldach, et al., 1980 | LLK |
| 8.8 ± 0.1 | EI | Schaldach and Grutzmacher, 1979 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C9H7O+ | 9.66 | CH3 | EST | Takhistov and Ponomarev, 1994 | LL |
| C9H7O+ | 10.20 | CH3 | EI | Takhistov and Ponomarev, 1994 | LL |
| C10H9O+ | 9.4 | H | EI | Grutzmacher, Schaldach, et al., 1980 | LLK |
| C10H9O+ | 9.4 ± 0.2 | H | EI | Schaldach and Grutzmacher, 1979 | LLK |
References
Go To: Top, 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.
Schaldach, Grotemeyer, et al., 1981
Schaldach, B.; Grotemeyer, B.; Grotemeyer, J.; Grutzmacher, H.-F.,
Kinetic and thermodynamic effects on intramolecular aromatic substitution in meta and para substituted benzalacetones,
Org. Mass Spectrom., 1981, 16, 410. [all data]
Grutzmacher, Schaldach, et al., 1980
Grutzmacher, H.-F.; Schaldach, B.; Schubert, R.; Ramana, D.V.,
Ion kinetic energy release as a transition state probe in intramolecular aromatic substitutions,
Adv. Mass Spectrom., 1980, 8, 795. [all data]
Schaldach and Grutzmacher, 1979
Schaldach, B.; Grutzmacher, H.F.,
Kinetics energy release and position of the transition state during the intramolecular substitution of ionized benzalacetones,
Int. J. Mass Spectrom. Ion Phys., 1979, 31, 271. [all data]
Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A.,
Isodesmic reactions and thermochemistry of ions,
Org. Mass Spectrom., 1994, 29, 395. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - 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.