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Trans-4-Phenyl-3-Buten-2-One
CAS: 1896-62-4 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1896-62-4
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
1896-62-4
SMILES
CC(=O)/C=C/c1ccccc1
InChI Key
BWHOZHOGCMHOBV-BQYQJAHWSA-N
InChI
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
Names and Synonyms
- Trans-4-Phenyl-3-Buten-2-One Common Name
- 3-Buten-2-one, 4-phenyl-, (3E)- Synonym
- 3-Buten-2-one, 4-phenyl-, (E)- Synonym
- (3E)-4-Phenyl-3-buten-2-one Synonym
- Methyl trans-styryl ketone Synonym
- trans-Benzylideneacetone Synonym
- trans-1-Phenylbut-1-en-3-one Synonym
- trans-Benzalacetone Synonym
- trans-4-Phenyl-3-buten-2-one Synonym
- trans-Phenylvinyl methyl ketone Synonym
- (E)-Benzylideneacetone Synonym
- (E)-Methyl styryl ketone Synonym
- (E)-Benzalacetone Synonym
- (E)-4-Phenyl-3-buten-2-one Synonym
- Methyl (E)-2-phenylethenyl ketone Synonym
- trans-4-Phenyl-3-butene-2-one Synonym
- trans-4-Phenylbuten-2-one Synonym
- (E)-Benzalacetone 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 | 262 °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/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=BWHOZHOGCMHOBV-BQYQJAHWSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | trans-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
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C10H10O.
