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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
Names and Synonyms:
Atrolactic Acid
Benzeneacetic acid, α-hydroxy-α-methyl-
Atrolactic acid
Mandelic acid, α-methyl-
α-Hydroxy-α-methylbenzeneacetic acid
α-Hydroxy-α-phenylpropionic acid
2-Hydroxy-2-phenylpropionic acid
2-Phenyl-2-hydroxypropionic acid
α-Phenyllactic acid
2-Phenyllactic acid
Atrolactinic acid
α-Methylmandelic acid
α-Hydroxy-2-phenylpropionic acid
DL-Atrolactic acid
DL-α-Methylmandelic acid
(±)-α-Hydroxy-α-methylbenzeneacetic acid
DL-α-Phenyllactic acid
dl-Atrolactic acid
(±)-2-Hydroxy-2-phenylpropionic acid
(±)-Atrolactic acid
DL-2-Phenyllactic acid
(±)-2-Phenyllactic acid
2-Hydroxy-2-phenylpropanoic acid
(RS)-2-Phenyllactic acid
2-Hydroxy-2-phenyl-2-methylacetic acid
NSC 128998
NSC 401846
Identifiers:
SMILES:
CC(O)(C(=O)O)c1ccccc1
InChI:
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)
Key Properties
Boiling Point
127 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
116.5 °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 |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Boiling Point | 127 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.64860000000002 | RDKit |
