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Molecule
4-Oxo-4-Phenyl-2-Butenoic Acid
CAS: 583-06-2 · C10H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 583-06-2
- Molecular Formula
- C10H8O3
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
583-06-2
SMILES
O=C(O)C=CC(=O)c1ccccc1
InChI Key
PLPDHGOODMBBGN-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)
Names and Synonyms
- 4-Oxo-4-Phenyl-2-Butenoic Acid Systematic Name
- 2-Butenoic acid, 4-oxo-4-phenyl- Synonym
- Acrylic acid, 3-benzoyl- Synonym
- Acrylic acid, β-benzoyl- Synonym
- 4-Oxo-4-phenyl-2-butenoic acid Synonym
- 4-Oxo-4-phenylcrotonic acid Synonym
- β-Benzoylacrylic acid Synonym
- 3-Benzoylacrylic acid Synonym
- Benzoylacrylic acid Synonym
- NSC 143 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.17100000000002 g/mol | RDKit | |
| 176.171 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PLPDHGOODMBBGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 4-Oxo-4-phenyl-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.5101 | RDKit |
| Molar Refractivity | 47.54830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.047344116 g/mol | RDKit |
| Boiling Point | 108-112 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
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200 ppm
180
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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
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MW = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3.
