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Molecule
1-Phenylcyclohexanecarboxylic Acid
CAS: 1135-67-7 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1135-67-7
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
1135-67-7
SMILES
O=C(O)C1(c2ccccc2)CCCCC1
InChI Key
QXXHHHWXFHPNOS-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
Names and Synonyms
- 1-Phenylcyclohexanecarboxylic Acid Systematic Name
- 1-Phenylcyclohexane-1-carboxylic acid Synonym
- Cyclohexanecarboxylic acid, 1-phenyl- Synonym
- 1-Phenylcyclohexanecarboxylic acid Synonym
- NSC 401913 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999992 g/mol | RDKit | |
| 204.269 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C=2C=CC=CC2)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QXXHHHWXFHPNOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 1-Phenylcyclohexanecarboxylic 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 | 2.9731000000000014 | RDKit |
| 2.9731 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 58.84080000000004 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
