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Molecule
Cyclohexylphenylacetic Acid
CAS: 3894-09-5 · C14H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3894-09-5
- Molecular Formula
- C14H18O2
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
3894-09-5
SMILES
O=C(O)C(c1ccccc1)C1CCCCC1
InChI Key
AAJLPPDFIRPBDA-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16)
Names and Synonyms
- Cyclohexylphenylacetic Acid Synonym
- Benzeneacetic acid, α-cyclohexyl- Synonym
- Cyclohexaneacetic acid, α-phenyl- Synonym
- α-Cyclohexylbenzeneacetic acid Synonym
- Acetic acid, cyclohexylphenyl- Synonym
- Cyclohexylphenylacetic acid Synonym
- 2-Cyclohexyl-2-phenylacetic acid Synonym
- α-Cyclohexyl-α-phenylacetic acid Synonym
- α-Cyclohexylphenylacetic acid Synonym
- α-Phenylcyclohexaneacetic acid Synonym
- (±)-Cyclohexylphenylacetic acid Synonym
- NSC 60418 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29599999999994 g/mol | RDKit | |
| 218.296 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=AAJLPPDFIRPBDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | Cyclohexylphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.435100000000002 | RDKit |
| 3.4351 | RDKit | |
| 3.26 | chempirical lib | |
| Molar Refractivity | 63.39380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 218.130679816 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
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| 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 = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O2.
