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Molecule
(±)-3-Phenyllactic Acid
CAS: 828-01-3 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 828-01-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
828-01-3
SMILES
O=C(O)C(O)Cc1ccccc1
InChI Key
VOXXWSYKYCBWHO-UHFFFAOYSA-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)
Names and Synonyms
- (±)-3-Phenyllactic Acid Synonym
- Benzenepropanoic acid, α-hydroxy- Synonym
- Lactic acid, 3-phenyl-, DL- Synonym
- Benzenepropanoic acid, α-hydroxy-, (±)- Synonym
- Lactic acid, β-phenyl- Synonym
- α-Hydroxybenzenepropanoic acid Synonym
- DL-β-Phenyllactic acid Synonym
- Ba 2653 Synonym
- DL-3-Phenyllactic acid Synonym
- (±)-3-Phenyllactic acid Synonym
- DL-2-Hydroxy-3-phenylpropionic acid Synonym
- (RS)-3-Phenyllactic acid Synonym
- 3-Phenyllactic acid Synonym
- β-Phenyllactic acid Synonym
- 2-Hydroxy-3-phenylpropionic acid Synonym
- α-Hydroxy-β-phenylpropionic acid Synonym
- 3-Phenyl-2-hydroxypropanoic acid Synonym
- (±)-β-Phenyllactic acid Synonym
- 2-Hydroxy-3-phenylpropanoic acid Synonym
- NSC 2627 Synonym
- (±)-2-Hydroxy-3-phenylpropanoic acid Synonym
- α-Hydroxyphenylpropanoic acid Synonym
- dl-Phenyllactic 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) | CAS Common Chemistry |
| InChI Key | InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °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 |
| Boiling Point | 136 °C @ 0.2 Torr | CAS Common Chemistry |
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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
