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Molecule
Atrolactic Acid
CAS: 515-30-0 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 515-30-0
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
515-30-0
SMILES
CC(O)(C(=O)O)c1ccccc1
InChI Key
NWCHELUCVWSRRS-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)
Names and Synonyms
- Atrolactic Acid Common Name
- Benzeneacetic acid, α-hydroxy-α-methyl- Synonym
- Atrolactic acid Synonym
- Mandelic acid, α-methyl- Synonym
- α-Hydroxy-α-methylbenzeneacetic acid Synonym
- α-Hydroxy-α-phenylpropionic acid Synonym
- 2-Hydroxy-2-phenylpropionic acid Synonym
- 2-Phenyl-2-hydroxypropionic acid Synonym
- α-Phenyllactic acid Synonym
- 2-Phenyllactic acid Synonym
- Atrolactinic acid Synonym
- α-Methylmandelic acid Synonym
- α-Hydroxy-2-phenylpropionic acid Synonym
- DL-Atrolactic acid Synonym
- DL-α-Methylmandelic acid Synonym
- (±)-α-Hydroxy-α-methylbenzeneacetic acid Synonym
- DL-α-Phenyllactic acid Synonym
- dl-Atrolactic acid Synonym
- (±)-2-Hydroxy-2-phenylpropionic acid Synonym
- (±)-Atrolactic acid Synonym
- DL-2-Phenyllactic acid Synonym
- (±)-2-Phenyllactic acid Synonym
- 2-Hydroxy-2-phenylpropanoic acid Synonym
- (RS)-2-Phenyllactic acid Synonym
- 2-Hydroxy-2-phenyl-2-methylacetic acid Synonym
- NSC 128998 Synonym
- NSC 401846 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NWCHELUCVWSRRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116.5 °C | CAS Common Chemistry |
| Name | Atrolactic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.9786999999999999 | RDKit |
| 0.9787 | RDKit | |
| Molar Refractivity | 43.64860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 127 °C @ 12 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.
