Molecule
4-Phenyl-3-Buten-2-One
CAS: 122-57-6 · C10H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-57-6
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
122-57-6
SMILES
CC(=O)C=Cc1ccccc1
InChI Key
BWHOZHOGCMHOBV-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
Names and Synonyms
- 4-Phenyl-3-Buten-2-One Synonym
- 3-Buten-2-one, 4-phenyl- Synonym
- Ketone, methyl styryl Synonym
- 2-Butenone, 4-phenyl- Synonym
- 4-Phenyl-3-buten-2-one Synonym
- Acetocinnamone Synonym
- Methyl styryl ketone Synonym
- Benzalacetone Synonym
- Benzylideneacetone Synonym
- 4-Phenylbutenone Synonym
- 1-Phenyl-1-buten-3-one Synonym
- Methyl β-styryl ketone Synonym
- 2-Phenylvinyl methyl ketone Synonym
- Methyl 2-phenylvinyl ketone Synonym
- Styryl methyl ketone Synonym
- 4-Phenyl-3-butene-2-one Synonym
- 2-Phenylethenyl methyl ketone Synonym
- NSC 5605 Synonym
- Methyl phenylvinyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.189 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWHOZHOGCMHOBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 4-Phenyl-3-buten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2888 | RDKit |
| Molar Refractivity | 46.157000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 146.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 146.19 g/mol. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C10H10O.
