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Molecule
(±)-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
Identifiers
CAS Registry Number
4335-77-7
SMILES
O=C(O)C(O)(c1ccccc1)C1CCCCC1
InChI Key
YTRNSQPXEDGWMR-UHFFFAOYSA-N
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)
Names and Synonyms
- (±)-Cyclohexylphenylglycolic Acid Synonym
- Benzeneacetic acid, α-cyclohexyl-α-hydroxy- Synonym
- Cyclohexaneglycolic acid, α-phenyl- Synonym
- α-Cyclohexyl-α-hydroxybenzeneacetic acid Synonym
- α-Phenylcyclohexylglycolic acid Synonym
- α-Cyclohexyl-α-phenylglycolic acid Synonym
- Hexahydrobenzilic acid Synonym
- 2-Cyclohexyl-2-hydroxy-2-phenylacetic acid Synonym
- RCC 32 Synonym
- (±)-Cyclohexylphenylglycolic acid Synonym
- Cyclohexylphenylglycolic acid Synonym
- NSC 28945 Synonym
- NSC 93969 Synonym
- (Cyclohexyl)(hydroxy)-2-(phenyl)acetic acid Synonym
- α-Cyclohexyl-DL-mandelic acid Synonym
- CPGA Synonym
- Cyclohexylhydroxyphenylacetic acid Synonym
- α-Cyclohexylmandelic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.29499999999993 g/mol | RDKit | |
| 234.295 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 |
| 2.5391 | RDKit | |
| Molar Refractivity | 64.54960000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 234.12559443599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 234.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O3.
