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Molecule
2-Benzylcyclohexanone
CAS: 946-33-8 · C13H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 946-33-8
- Molecular Formula
- C13H16O
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
946-33-8
SMILES
O=C1CCCCC1Cc1ccccc1
InChI Key
CUYLPYBYCYQGCE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
Names and Synonyms
- 2-Benzylcyclohexanone Systematic Name
- Cyclohexanone, 2-(phenylmethyl)- Synonym
- Cyclohexanone, 2-benzyl- Synonym
- 2-(Phenylmethyl)cyclohexanone Synonym
- 2-Benzylcyclohexanone Synonym
- α-Benzylcyclohexanone Synonym
- (±)-2-Benzylcyclohexanone Synonym
- (±)-2-Benzyl-1-cyclohexanone Synonym
- NSC 149930 Synonym
- 2-Benzylcyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 188.27000000000004 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0733 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCCC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUYLPYBYCYQGCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 2-Benzylcyclohexanone | 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 | 2.9884000000000013 | RDKit |
| 2.9884 | RDKit | |
| 3.16 | chempirical lib | |
| Molar Refractivity | 57.11100000000004 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 | 165-166 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 188.27 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O.
