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Molecule
(±)-3-(4-Hydroxyphenyl)Lactic Acid
CAS: 306-23-0 · C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 306-23-0
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
306-23-0
SMILES
O=C(O)C(O)Cc1ccc(O)cc1
InChI Key
JVGVDSSUAVXRDY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
Names and Synonyms
- (±)-3-(4-Hydroxyphenyl)Lactic Acid Synonym
- Benzenepropanoic acid, α,4-dihydroxy- Synonym
- Lactic acid, 3-(p-hydroxyphenyl)- Synonym
- α,4-Dihydroxybenzenepropanoic acid Synonym
- β-(p-Hydroxyphenyl)lactic acid Synonym
- 3-(4-Hydroxyphenyl)lactic acid Synonym
- 2-Hydroxy-3-(p-hydroxyphenyl)propionic acid Synonym
- β-(4-Hydroxyphenyl)lactic acid Synonym
- HPLA Synonym
- 2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid Synonym
- β-(p-Hydroxyphenyl)-DL-lactic acid Synonym
- DL-p-Hydroxyphenyllactic acid Synonym
- DL-3-(4-Hydroxyphenyl)lactic acid Synonym
- 3-(4-Hydroxyphenyl)-DL-lactic acid Synonym
- (±)-3-(4-Hydroxyphenyl)lactic acid Synonym
- (RS)-3-(4-Hydroxyphenyl)lactic acid Synonym
- NSC 111175 Synonym
- p-Hydroxy-dl-phenyllactic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Water | CAS Common Chemistry |
| Name | (±)-3-(4-Hydroxyphenyl)lactic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.38020000000000015 | RDKit |
| 0.3802 | RDKit | |
| Molar Refractivity | 45.45340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.05790879999998 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 = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
