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Molecule
(R)-2-Hydroxy-4-Phenylbutyric Acid
CAS: 29678-81-7 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29678-81-7
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
29678-81-7
SMILES
O=C(O)[C@H](O)CCc1ccccc1
InChI Key
JNJCEALGCZSIGB-SECBINFHSA-N
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
Names and Synonyms
- (R)-2-Hydroxy-4-Phenylbutyric Acid Synonym
- Benzenebutanoic acid, α-hydroxy-, (αR)- Synonym
- Butyric acid, 2-hydroxy-4-phenyl-, D-(-)- Synonym
- Benzenebutanoic acid, α-hydroxy-, (R)- Synonym
- (αR)-α-Hydroxybenzenebutanoic acid Synonym
- D-(-)-Benzyllactic acid Synonym
- (R)-2-Hydroxy-4-phenylbutanoic acid Synonym
- (R)-(-)-2-Hydroxy-4-phenylbutyric acid Synonym
- (R)-2-Hydroxy-4-phenylbutyric acid Synonym
- (2R)-2-Hydroxy-4-phenylbutanoic acid Synonym
- (2R)-2-Hydroxy-4-phenylbutanoic acid Synonym
- (r)-2-Hydroxy-4-phenylbutyricacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20300000000003 g/mol | RDKit | |
| 180.203 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.07864424399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
