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Molecule
4-Cyclohexylbenzoic Acid
CAS: 20029-52-1 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20029-52-1
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
20029-52-1
SMILES
O=C(O)c1ccc(C2CCCCC2)cc1
InChI Key
QCIWHVKGVVQHIY-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)
Names and Synonyms
- 4-Cyclohexylbenzoic Acid Systematic Name
- Benzoic acid, 4-cyclohexyl- Synonym
- Benzoic acid, p-cyclohexyl- Synonym
- 4-Cyclohexylbenzoic acid Synonym
- p-Cyclohexylbenzoic acid Synonym
- 4-Cyclohexylphenylcarboxylic acid Synonym
- NSC 126462 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999995 g/mol | RDKit | |
| 204.269 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QCIWHVKGVVQHIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 4-Cyclohexylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.432500000000002 | RDKit |
| 3.4325 | RDKit | |
| Molar Refractivity | 59.227300000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
