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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
Names and Synonyms:
2-Cyclohexylcyclohexanone
[1,1′-Bicyclohexyl]-2-one
Cyclohexanone, 2-cyclohexyl-
2-Cyclohexylcyclohexanone
Lavamenthe
NSC 22249
2-Cyclohexylcyclohexan-1-one
Identifiers:
SMILES:
O=C1CCCCC1C1CCCCC1
InChI:
InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2
Key Properties
Boiling Point
264 °C
CAS Common Chemistry
Melting Point
-32 °C
CAS Common Chemistry
Density
0.99 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 | 180.29 g/mol | CAS Common Chemistry |
| 180.29099999999994 g/mol | RDKit | |
| 180.15141526 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.987 g/cm3 @ Temp: 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 |
| Molar Refractivity | 53.54000000000004 | RDKit |
