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Molecule
1-(4-Cyclohexylphenyl)Ethanone
CAS: 18594-05-3 · C14H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18594-05-3
- Molecular Formula
- C14H18O
- Molecular Mass
- 202.30 g/mol
Identifiers
CAS Registry Number
18594-05-3
SMILES
CC(=O)c1ccc(C2CCCCC2)cc1
InChI Key
MSDQNIRGPBARGC-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3
Names and Synonyms
- 1-(4-Cyclohexylphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-cyclohexylphenyl)- Synonym
- Acetophenone, 4′-cyclohexyl- Synonym
- 1-(4-Cyclohexylphenyl)ethanone Synonym
- 4-Cyclohexylacetophenone Synonym
- p-Cyclohexylacetophenone Synonym
- 4′-Cyclohexylacetophenone Synonym
- 1-(4-Cyclohexylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.29699999999994 g/mol | RDKit | |
| 202.297 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0509 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C2CCCCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSDQNIRGPBARGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | 1-(4-Cyclohexylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.936900000000003 | RDKit |
| 3.9369 | RDKit | |
| 3.55 | chempirical lib | |
| Molar Refractivity | 62.27250000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 202.135765196 g/mol | RDKit |
| Boiling Point | 165-173 °C @ 10 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
160
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120
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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 = 202.30 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O.
