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4-(4′-Hydroxyphenyl)Cyclohexanone
CAS: 105640-07-1 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105640-07-1
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
4-(4′-Hydroxyphenyl)Cyclohexanone
Cyclohexanone, 4-(4-hydroxyphenyl)-
Cyclohexanone, 4-(p-hydroxyphenyl)-
4-(4-Hydroxyphenyl)cyclohexanone
4-(4′-Hydroxyphenyl)cyclohexanone
4-(4-Oxocyclohexyl)phenol
Identifiers:
SMILES:
O=C1CCC(c2ccc(O)cc2)CC1
InChI:
InChI=1S/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2
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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(C2=CC=C(O)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SLJYPZJZQIHNGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4′-Hydroxyphenyl)cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.618900000000001 | RDKit |
| Molar Refractivity | 54.322800000000036 | RDKit |
