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4-(4-Methylphenyl)Cyclohexanone
CAS: 40503-90-0 | C13H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40503-90-0
Molecular Formula:
C13H16O
Molecular Mass:
188.27 g/mol
Names and Synonyms:
4-(4-Methylphenyl)Cyclohexanone
Cyclohexanone, 4-(4-methylphenyl)-
4-(4-Methylphenyl)cyclohexanone
4-(p-Tolyl)cyclohexanone
Identifiers:
SMILES:
Cc1ccc(C2CCC(=O)CC2)cc1
InChI:
InChI=1S/C13H16O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-5,12H,6-9H2,1H3
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 | 188.27 g/mol | CAS Common Chemistry |
| 188.26999999999998 g/mol | RDKit | |
| 188.120115132 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(C2=CC=C(C=C2)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-5,12H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDHMORMQXOUOHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Methylphenyl)cyclohexanone | 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 | 3.2217200000000012 | RDKit |
| Molar Refractivity | 57.39500000000004 | RDKit |
