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Molecule
(-)-3-Phenyllactic Acid
CAS: 20312-36-1 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20312-36-1
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
20312-36-1
SMILES
O=C(O)[C@@H](O)Cc1ccccc1
InChI Key
VOXXWSYKYCBWHO-QMMMGPOBSA-N
InChI
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
Names and Synonyms
- (-)-3-Phenyllactic Acid Synonym
- Benzenepropanoic acid, α-hydroxy-, (αS)- Synonym
- Lactic acid, 3-phenyl-, (S)- Synonym
- Benzenepropanoic acid, α-hydroxy-, (S)- Synonym
- (αS)-α-Hydroxybenzenepropanoic acid Synonym
- L-β-Phenyllactic acid Synonym
- L-2-Hydroxy-3-phenylpropionic acid Synonym
- β-Phenyl-L-lactic acid Synonym
- S-(-)-3-Phenyllactic acid Synonym
- (S)-2-Hydroxy-3-phenylpropionic acid Synonym
- (S)-Phenyllactic acid Synonym
- (-)-2-Hydroxy-3-phenylpropionic acid Synonym
- (S)-2-Hydroxy-3-phenylpropanoic acid Synonym
- (2S)-2-Hydroxy-3-phenylpropionic acid Synonym
- L-(-)-3-Phenyllactic acid Synonym
- (S)-β-Phenyllactic acid Synonym
- L-3-Phenyllactic acid Synonym
- (-)-3-Phenyllactic acid Synonym
- (S)-3-Phenyllactic acid Synonym
- (-)-β-Phenyllactic acid Synonym
- L-Phenyllactic acid Synonym
- (-)-2-Hydroxy-3-phenylpropanoic acid Synonym
- 3-(S)-Phenyl lactic acid Synonym
- (2S)-2-Hydroxy-3-phenylpropanoic acid Synonym
- (2S)-2-Hydroxy-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | (-)-3-Phenyllactic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.6746000000000002 | RDKit |
| 0.6746 | RDKit | |
| Molar Refractivity | 43.788600000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299417999998 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.
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
