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Molecule
(+)-3-Phenyllactic Acid
CAS: 7326-19-4 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7326-19-4
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
7326-19-4
SMILES
O=C(O)[C@H](O)Cc1ccccc1
InChI Key
VOXXWSYKYCBWHO-MRVPVSSYSA-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-/m1/s1
Names and Synonyms
- (+)-3-Phenyllactic Acid Synonym
- Benzenepropanoic acid, α-hydroxy-, (αR)- Synonym
- Lactic acid, 3-phenyl-, (R)- Synonym
- Benzenepropanoic acid, α-hydroxy-, (R)- Synonym
- (αR)-α-Hydroxybenzenepropanoic acid Synonym
- D-β-Phenyllactic acid Synonym
- D-Phenyllactic acid Synonym
- D-3-Phenyllactic acid Synonym
- D-2-Hydroxy-3-phenylpropionic acid Synonym
- (+)-β-Phenyllactic acid Synonym
- (R)-β-Phenyllactic acid Synonym
- (+)-3-Phenyllactic acid Synonym
- (R)-2-Hydroxy-3-phenylpropionic acid Synonym
- (R)-3-Phenyl-2-hydroxypropanoic acid Synonym
- β-Phenyl-D-lactic acid Synonym
- (2R)-2-Hydroxy-3-phenylpropionic acid Synonym
- (R)-α-Hydroxy-3-phenylpropionic acid Synonym
- (+)-2-Hydroxy-3-phenylpropionic acid Synonym
- (R)-3-Phenyllactic acid Synonym
- (2R)-2-Hydroxy-3-phenylpropanoic acid Synonym
- (R)-Phenyllactic acid Synonym
- (+)-2-Hydroxy-3-phenylpropanoic acid Synonym
- 3-(R)-Phenyl lactic acid Synonym
- D-(+)-3-Phenyllactic acid Synonym
- (2R)-3-Phenyl-2-hydroxypropanoic acid Synonym
- (R)-3-Phenyl-2-hydroxypropionic acid Synonym
- (2R)-2-Hydroxy-3-phenylpropanoic acid Synonym
- (R)-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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOXXWSYKYCBWHO-MRVPVSSYSA-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 |
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200 ppm
180
160
140
120
100
80
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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.
