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Cyclohexenylcyclohexanone
CAS: 1502-22-3 | C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1502-22-3
Molecular Formula:
C12H18O
Molecular Mass:
178.28 g/mol
Names and Synonyms:
Cyclohexenylcyclohexanone
Cyclohexanone, 2-(1-cyclohexen-1-yl)-
2-(1-Cyclohexen-1-yl)cyclohexanone
2-(Cyclohex-1-enyl)cyclohexanone
CHCH
1-(2-Oxocyclohexyl)cyclohexene
NSC 518776
Cyclohexenylcyclohexanone
2-(Cyclohex-1-en-1-yl)cyclohexan-1-one
Identifiers:
SMILES:
O=C1CCCCC1C1=CCCCC1
InChI:
InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
-78 °C
CAS Common Chemistry
Density
1.02 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 | 178.28 g/mol | CAS Common Chemistry |
| 178.27499999999995 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.015 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1C2=CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVNVAWHJIKLAGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78 °C | CAS Common Chemistry |
| Name | Cyclohexenylcyclohexanone | 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 | 3.246100000000002 | RDKit |
| Molar Refractivity | 53.516000000000034 | RDKit |
