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(R)-2-Hydroxy-4-Phenylbutyric Acid
CAS: 29678-81-7 | C10H12O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
29678-81-7
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
(R)-2-Hydroxy-4-Phenylbutyric Acid
Benzenebutanoic acid, α-hydroxy-, (αR)-
Butyric acid, 2-hydroxy-4-phenyl-, D-(-)-
Benzenebutanoic acid, α-hydroxy-, (R)-
(αR)-α-Hydroxybenzenebutanoic acid
D-(-)-Benzyllactic acid
(R)-2-Hydroxy-4-phenylbutanoic acid
(R)-(-)-2-Hydroxy-4-phenylbutyric acid
(R)-2-Hydroxy-4-phenylbutyric acid
(2R)-2-Hydroxy-4-phenylbutanoic acid
(2R)-2-Hydroxy-4-phenylbutanoic acid
(r)-2-Hydroxy-4-phenylbutyricacid
Identifiers:
SMILES:
O=C(O)[C@H](O)CCc1ccccc1
InChI:
InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
Key Properties
Melting Point
115-117 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20300000000003 g/mol | RDKit | |
| 180.07864424399997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JNJCEALGCZSIGB-SECBINFHSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | (R)-2-Hydroxy-4-phenylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.0647 | RDKit |
| Molar Refractivity | 48.40560000000003 | RDKit |
