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(-)-2-Phenylbutyric Acid
CAS: 938-79-4 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
938-79-4
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
(-)-2-Phenylbutyric Acid
Benzeneacetic acid, α-ethyl-, (αR)-
Butyric acid, 2-phenyl-, (R)-(-)-
Benzeneacetic acid, α-ethyl-, (R)-
(αR)-α-Ethylbenzeneacetic acid
(R)-(-)-α-Ethylphenylacetic acid
(-)-2-Phenylbutyric acid
(-)-α-Phenylbutyric acid
(R)-(-)-2-Phenylbutanoic acid
(R)-2-Phenylbutanoic acid
(R)-2-Phenylbutyric acid
(R)-(-)-2-Phenylbutyric acid
(-)-2-Phenylbutanoic acid
(R)-α-Ethylbenzeneacetic acid
(-)-(R)-2-Phenylbutyric acid
(2R)-2-Phenylbutyric acid
(2R)-2-Phenylbutanoic acid
(2R)-2-Phenylbutanoic acid
(r)-2-Phenylbutanoic acid
(R)-(-)-2-Phenylbutyric acid
Identifiers:
SMILES:
CC[C@@H](C(=O)O)c1ccccc1
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
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 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 | RDKit |
