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4-Phenyl-3-Buten-2-One
CAS: 122-57-6 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-57-6
Molecular Formula:
C10H10O
Molecular Mass:
146.19 g/mol
Names and Synonyms:
4-Phenyl-3-Buten-2-One
3-Buten-2-one, 4-phenyl-
Ketone, methyl styryl
2-Butenone, 4-phenyl-
4-Phenyl-3-buten-2-one
Acetocinnamone
Methyl styryl ketone
Benzalacetone
Benzylideneacetone
4-Phenylbutenone
1-Phenyl-1-buten-3-one
Methyl β-styryl ketone
2-Phenylvinyl methyl ketone
Methyl 2-phenylvinyl ketone
Styryl methyl ketone
4-Phenyl-3-butene-2-one
2-Phenylethenyl methyl ketone
NSC 5605
Methyl phenylvinyl ketone
Identifiers:
SMILES:
CC(=O)C=Cc1ccccc1
InChI:
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
41.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.189 g/mol | RDKit | |
| 146.07316494 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 | RDKit |
