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Cyclohexyl Ketone
CAS: 119-60-8 | C13H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-60-8
Molecular Formula:
C13H22O
Molecular Mass:
194.32 g/mol
Names and Synonyms:
Cyclohexyl Ketone
Methanone, dicyclohexyl-
Cyclohexyl ketone
Dicyclohexylmethanone
Dicyclohexyl ketone
Bicyclohexyl ketone
NSC 49725
NSC 60007
Identifiers:
SMILES:
O=C(C1CCCCC1)C1CCCCC1
InChI:
InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2
Key Properties
Boiling Point
159 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Density
0.99 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 | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999996 g/mol | RDKit | |
| 194.167065324 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 159 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TWXWPPKDQOWNSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | Cyclohexyl 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 | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.7161000000000026 | RDKit |
| Molar Refractivity | 58.157000000000046 | RDKit |
