Back to Search
(±)-Cyclohexylphenylglycolic Acid
CAS: 4335-77-7 | C14H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4335-77-7
Molecular Formula:
C14H18O3
Molecular Mass:
234.30 g/mol
Names and Synonyms:
(±)-Cyclohexylphenylglycolic Acid
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-
Cyclohexaneglycolic acid, α-phenyl-
α-Cyclohexyl-α-hydroxybenzeneacetic acid
α-Phenylcyclohexylglycolic acid
α-Cyclohexyl-α-phenylglycolic acid
Hexahydrobenzilic acid
2-Cyclohexyl-2-hydroxy-2-phenylacetic acid
RCC 32
(±)-Cyclohexylphenylglycolic acid
Cyclohexylphenylglycolic acid
NSC 28945
NSC 93969
(Cyclohexyl)(hydroxy)-2-(phenyl)acetic acid
α-Cyclohexyl-DL-mandelic acid
CPGA
Cyclohexylhydroxyphenylacetic acid
α-Cyclohexylmandelic acid
Identifiers:
SMILES:
O=C(O)C(O)(c1ccccc1)C1CCCCC1
InChI:
InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
Key Properties
Melting Point
161-163 °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 | 234.30 g/mol | CAS Common Chemistry |
| 234.29499999999993 g/mol | RDKit | |
| 234.12559443599997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)(C=1C=CC=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YTRNSQPXEDGWMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | (±)-Cyclohexylphenylglycolic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.5391000000000012 | RDKit |
| Molar Refractivity | 64.54960000000004 | RDKit |
