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Molecule
2-Benzylidenecyclohexanone
CAS: 5682-83-7 · C13H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5682-83-7
- Molecular Formula
- C13H14O
- Molecular Mass
- 186.25 g/mol
Identifiers
CAS Registry Number
5682-83-7
SMILES
O=C1CCCCC1=Cc1ccccc1
InChI Key
VCDPHYIZVFJQCD-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
Names and Synonyms
- 2-Benzylidenecyclohexanone Synonym
- Cyclohexanone, 2-(phenylmethylene)- Synonym
- Cyclohexanone, 2-benzylidene- Synonym
- 2-(Phenylmethylene)cyclohexanone Synonym
- 2-Benzylidenecyclohexanone Synonym
- 2-Benzalcyclohexanone Synonym
- NSC 145677 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.25 g/mol | CAS Common Chemistry |
| 186.25400000000002 g/mol | RDKit | |
| 186.254 g/mol | RDKit | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC=2C=CC=CC2)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VCDPHYIZVFJQCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 2-Benzylidenecyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2131000000000016 | RDKit |
| 3.2131 | RDKit | |
| Molar Refractivity | 57.894000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 186.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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MW = 186.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14O.
