Back to Search
4-Oxo-4-Phenyl-2-Butenoic Acid
CAS: 583-06-2 | C10H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-06-2
Molecular Formula:
C10H8O3
Molecular Mass:
176.17 g/mol
Names and Synonyms:
4-Oxo-4-Phenyl-2-Butenoic Acid
2-Butenoic acid, 4-oxo-4-phenyl-
Acrylic acid, 3-benzoyl-
Acrylic acid, β-benzoyl-
4-Oxo-4-phenyl-2-butenoic acid
4-Oxo-4-phenylcrotonic acid
β-Benzoylacrylic acid
3-Benzoylacrylic acid
Benzoylacrylic acid
NSC 143
Identifiers:
SMILES:
O=C(O)C=CC(=O)c1ccccc1
InChI:
InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)
Key Properties
Boiling Point
108-112 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
98-99 °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 | 176.17 g/mol | CAS Common Chemistry |
| 176.17100000000002 g/mol | RDKit | |
| 176.047344116 g/mol | RDKit | |
| Boiling Point | 108-112 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| 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 | RDKit |
