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Cyclohexyl Phenyl Ketone
CAS: 712-50-5 | C13H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
712-50-5
Molecular Formula:
C13H16O
Molecular Mass:
188.27 g/mol
Names and Synonyms:
Cyclohexyl Phenyl Ketone
Methanone, cyclohexylphenyl-
Ketone, cyclohexyl phenyl
Cyclohexylphenylmethanone
Cyclohexyl phenyl ketone
Benzoyl cyclohexane
Phenyl cyclohexyl ketone
NSC 818
Identifiers:
SMILES:
O=C(c1ccccc1)C1CCCCC1
InChI:
InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
Key Properties
Boiling Point
136 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
51 °C
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 | 188.27 g/mol | CAS Common Chemistry |
| 188.2699999999999 g/mol | RDKit | |
| 188.120115132 g/mol | RDKit | |
| Boiling Point | 136 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BMFYCFSWWDXEPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | Cyclohexyl phenyl ketone | 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 | 3.449600000000002 | RDKit |
| Molar Refractivity | 57.34750000000004 | RDKit |
