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Molecule
2-Phenylbutyric Acid
CAS: 90-27-7 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-27-7
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
90-27-7
SMILES
CCC(C(=O)O)c1ccccc1
InChI Key
OFJWFSNDPCAWDK-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
Names and Synonyms
- 2-Phenylbutyric Acid Synonym
- Benzeneacetic acid, α-ethyl- Synonym
- Butyric acid, 2-phenyl- Synonym
- α-Ethylbenzeneacetic acid Synonym
- α-Ethyl-α-toluic acid Synonym
- α-Phenylbutyric acid Synonym
- 2-Phenylbutanoic acid Synonym
- α-Ethylphenylacetic acid Synonym
- 2-Phenylbutyric acid Synonym
- (±)-α-Phenylbutyric acid Synonym
- (±)-2-Phenylbutyric acid Synonym
- (±)-α-Ethylphenylacetic acid Synonym
- (±)-2-Phenylbutanoic acid Synonym
- (RS)-2-Phenylbutanoic acid Synonym
- NSC 1860 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.066 g/cm3 @ 26 °C | CAS Common Chemistry | |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OFJWFSNDPCAWDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5 °C | CAS Common Chemistry |
| Name | 2-Phenylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2648 | RDKit |
| Molar Refractivity | 47.10980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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
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Quick conversion
MW = 164.20 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
