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Molecule
Cyclohexylbenzene
CAS: 827-52-1 · C12H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 827-52-1
- Molecular Formula
- C12H16
- Molecular Mass
- 160.26 g/mol
Identifiers
CAS Registry Number
827-52-1
SMILES
c1ccc(C2CCCCC2)cc1
InChI Key
IGARGHRYKHJQSM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
Names and Synonyms
- Cyclohexylbenzene Synonym
- 1,1′-Biphenyl, 1,2,3,4,5,6-hexahydro- Synonym
- Benzene, cyclohexyl- Synonym
- Cyclohexylbenzene Synonym
- Cyclohexane, phenyl- Synonym
- Phenylcyclohexane Synonym
- 4-Cyclohexylbenzene Synonym
- NSC 40473 Synonym
- NSC 69101 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.26 g/mol | CAS Common Chemistry |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.982 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexylbenzene | CAS Common Chemistry |
| Boiling Point | 240.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGARGHRYKHJQSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.3 °C | CAS Common Chemistry |
| Name | Cyclohexylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.734300000000002 | RDKit |
| 3.7343 | RDKit | |
| Molar Refractivity | 52.268000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 160.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 160.26 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
