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Molecule
Cyclohexyl Phenyl Ketone
CAS: 712-50-5 · C13H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 712-50-5
- Molecular Formula
- C13H16O
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
712-50-5
SMILES
O=C(c1ccccc1)C1CCCCC1
InChI Key
BMFYCFSWWDXEPB-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
Names and Synonyms
- Cyclohexyl Phenyl Ketone Common Name
- Methanone, cyclohexylphenyl- Synonym
- Ketone, cyclohexyl phenyl Synonym
- Cyclohexylphenylmethanone Synonym
- Cyclohexyl phenyl ketone Synonym
- Benzoyl cyclohexane Synonym
- Phenyl cyclohexyl ketone Synonym
- NSC 818 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 188.2699999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BMFYCFSWWDXEPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | Cyclohexyl phenyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.449600000000002 | RDKit |
| 3.4496 | RDKit | |
| 3.16 | chempirical lib | |
| Molar Refractivity | 57.34750000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 188.120115132 g/mol | RDKit |
| Boiling Point | 136 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O.
