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Molecule
2-Cyclohexylcyclohexanone
CAS: 90-42-6 · C12H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-42-6
- Molecular Formula
- C12H20O
- Molecular Mass
- 180.29 g/mol
Identifiers
CAS Registry Number
90-42-6
SMILES
O=C1CCCCC1C1CCCCC1
InChI Key
UOBQDYFTAJKQAL-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2
Names and Synonyms
- 2-Cyclohexylcyclohexanone Synonym
- [1,1′-Bicyclohexyl]-2-one Synonym
- Cyclohexanone, 2-cyclohexyl- Synonym
- 2-Cyclohexylcyclohexanone Synonym
- Lavamenthe Synonym
- NSC 22249 Synonym
- 2-Cyclohexylcyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.29 g/mol | CAS Common Chemistry |
| 180.29099999999994 g/mol | RDKit | |
| 180.291 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.987 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 264 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UOBQDYFTAJKQAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32 °C | CAS Common Chemistry |
| Name | 2-Cyclohexylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.3260000000000023 | RDKit |
| 3.326 | RDKit | |
| Molar Refractivity | 53.54000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 180.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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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Quick conversion
MW = 180.29 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O.
