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1-(4-Cyclohexylphenyl)Ethanone
CAS: 18594-05-3 | C14H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18594-05-3
Molecular Formula:
C14H18O
Molecular Mass:
202.30 g/mol
Names and Synonyms:
1-(4-Cyclohexylphenyl)Ethanone
Ethanone, 1-(4-cyclohexylphenyl)-
Acetophenone, 4′-cyclohexyl-
1-(4-Cyclohexylphenyl)ethanone
4-Cyclohexylacetophenone
p-Cyclohexylacetophenone
4′-Cyclohexylacetophenone
1-(4-Cyclohexylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C2CCCCC2)cc1
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
Key Properties
Boiling Point
165-173 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
68-69 °C
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.29699999999994 g/mol | RDKit | |
| 202.135765196 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0509 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165-173 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 62.27250000000004 | RDKit |
