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Molecule
(-)-2-Phenylbutyric Acid
CAS: 938-79-4 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938-79-4
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
938-79-4
SMILES
CC[C@@H](C(=O)O)c1ccccc1
InChI Key
OFJWFSNDPCAWDK-SECBINFHSA-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)/t9-/m1/s1
Names and Synonyms
- (-)-2-Phenylbutyric Acid Synonym
- Benzeneacetic acid, α-ethyl-, (αR)- Synonym
- Butyric acid, 2-phenyl-, (R)-(-)- Synonym
- Benzeneacetic acid, α-ethyl-, (R)- Synonym
- (αR)-α-Ethylbenzeneacetic acid Synonym
- (R)-(-)-α-Ethylphenylacetic acid Synonym
- (-)-2-Phenylbutyric acid Synonym
- (-)-α-Phenylbutyric acid Synonym
- (R)-(-)-2-Phenylbutanoic acid Synonym
- (R)-2-Phenylbutanoic acid Synonym
- (R)-2-Phenylbutyric acid Synonym
- (R)-(-)-2-Phenylbutyric acid Synonym
- (-)-2-Phenylbutanoic acid Synonym
- (R)-α-Ethylbenzeneacetic acid Synonym
- (-)-(R)-2-Phenylbutyric acid Synonym
- (2R)-2-Phenylbutyric acid Synonym
- (2R)-2-Phenylbutanoic acid Synonym
- (2R)-2-Phenylbutanoic acid Synonym
- (r)-2-Phenylbutanoic acid Synonym
- (R)-(-)-2-Phenylbutyric acid 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 | |
| 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)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFJWFSNDPCAWDK-SECBINFHSA-N | 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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8
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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.
External Resources
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
