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Molecule
Cyclohexenylcyclohexanone
CAS: 1502-22-3 · C12H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1502-22-3
- Molecular Formula
- C12H18O
- Molecular Mass
- 178.28 g/mol
Identifiers
CAS Registry Number
1502-22-3
SMILES
O=C1CCCCC1C1=CCCCC1
InChI Key
GVNVAWHJIKLAGL-UHFFFAOYSA-N
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
Names and Synonyms
- Cyclohexenylcyclohexanone Common Name
- Cyclohexanone, 2-(1-cyclohexen-1-yl)- Synonym
- 2-(1-Cyclohexen-1-yl)cyclohexanone Synonym
- 2-(Cyclohex-1-enyl)cyclohexanone Synonym
- CHCH Synonym
- 1-(2-Oxocyclohexyl)cyclohexene Synonym
- NSC 518776 Synonym
- Cyclohexenylcyclohexanone Synonym
- 2-(Cyclohex-1-en-1-yl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.28 g/mol | CAS Common Chemistry |
| 178.27499999999995 g/mol | RDKit | |
| 178.275 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.015 g/cm3 @ 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 |
| 3.2461 | RDKit | |
| 3.49 | chempirical lib | |
| Molar Refractivity | 53.516000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 178.28 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
