Back to Search
(±)-3-Phenyllactic Acid
CAS: 828-01-3 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
828-01-3
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
(±)-3-Phenyllactic Acid
Benzenepropanoic acid, α-hydroxy-
Lactic acid, 3-phenyl-, DL-
Benzenepropanoic acid, α-hydroxy-, (±)-
Lactic acid, β-phenyl-
α-Hydroxybenzenepropanoic acid
DL-β-Phenyllactic acid
Ba 2653
DL-3-Phenyllactic acid
(±)-3-Phenyllactic acid
DL-2-Hydroxy-3-phenylpropionic acid
(RS)-3-Phenyllactic acid
3-Phenyllactic acid
β-Phenyllactic acid
2-Hydroxy-3-phenylpropionic acid
α-Hydroxy-β-phenylpropionic acid
3-Phenyl-2-hydroxypropanoic acid
(±)-β-Phenyllactic acid
2-Hydroxy-3-phenylpropanoic acid
NSC 2627
(±)-2-Hydroxy-3-phenylpropanoic acid
α-Hydroxyphenylpropanoic acid
dl-Phenyllactic acid
Identifiers:
SMILES:
O=C(O)C(O)Cc1ccccc1
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)
Key Properties
Boiling Point
136 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
98 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299417999998 g/mol | RDKit | |
| Boiling Point | 136 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.788600000000024 | RDKit |
