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Α-Oxobenzenebutanoic Acid
CAS: 710-11-2 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
710-11-2
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
Α-Oxobenzenebutanoic Acid
Benzenebutanoic acid, α-oxo-
Butyric acid, 2-oxo-4-phenyl-
α-Oxobenzenebutanoic acid
Benzylpyruvic acid
2-Oxo-4-phenylbutanoic acid
2-Oxo-4-phenylbutyric acid
4-Phenyl-2-oxobutyric acid
4-Phenyl-2-oxobutanoic acid
Identifiers:
SMILES:
O=C(O)C(=O)CCc1ccccc1
InChI:
InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
Key Properties
Melting Point
98 °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 | 178.19 g/mol | CAS Common Chemistry |
| 178.187 g/mol | RDKit | |
| 178.06299417999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PPKAIMDMNWBOKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | α-Oxobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.2729 | RDKit |
| Molar Refractivity | 47.40580000000002 | RDKit |
