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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
Names and Synonyms:
Bicyclohexyl
1,1′-Bicyclohexyl
Bicyclohexyl
Cyclohexane, cyclohexyl-
Dicyclohexyl
Dodecahydrobiphenyl
1,1′-Biphenyl, dodecahydro-
Dicyclohexane
Cyclohexylcyclohexane
NSC 59855
Identifiers:
SMILES:
C1CCC(C2CCCCC2)CC1
InChI:
InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
4 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.31 g/mol | CAS Common Chemistry |
| 166.30799999999996 g/mol | RDKit | |
| 166.172150704 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8797 g/cm3 @ Temp: 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 |
| Molar Refractivity | 53.15000000000004 | RDKit |
