Back to Search
Molecule
Bicyclohexyl
CAS: 92-51-3 · C12H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-51-3
- Molecular Formula
- C12H22
- Molecular Mass
- 166.31 g/mol
Identifiers
CAS Registry Number
92-51-3
SMILES
C1CCC(C2CCCCC2)CC1
InChI Key
WVIIMZNLDWSIRH-UHFFFAOYSA-N
InChI
InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
Names and Synonyms
- Bicyclohexyl Synonym
- 1,1′-Bicyclohexyl Synonym
- Bicyclohexyl Synonym
- Cyclohexane, cyclohexyl- Synonym
- Dicyclohexyl Synonym
- Dodecahydrobiphenyl Synonym
- 1,1′-Biphenyl, dodecahydro- Synonym
- Dicyclohexane Synonym
- Cyclohexylcyclohexane Synonym
- NSC 59855 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.31 g/mol | CAS Common Chemistry |
| 166.30799999999996 g/mol | RDKit | |
| 166.308 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8797 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bicyclohexyl | CAS Common Chemistry |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | C1CCC(CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WVIIMZNLDWSIRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | Bicyclohexyl | 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 | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.147000000000004 | RDKit |
| 4.147 | RDKit | |
| 4.44 | chempirical lib | |
| Molar Refractivity | 53.15000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 166.31 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22.
