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Molecule
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
Identifiers
CAS Registry Number
119-60-8
SMILES
O=C(C1CCCCC1)C1CCCCC1
InChI Key
TWXWPPKDQOWNSX-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2
Names and Synonyms
- Cyclohexyl Ketone Common Name
- Methanone, dicyclohexyl- Synonym
- Cyclohexyl ketone Synonym
- Dicyclohexylmethanone Synonym
- Dicyclohexyl ketone Synonym
- Bicyclohexyl ketone Synonym
- NSC 49725 Synonym
- NSC 60007 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999996 g/mol | RDKit | |
| 194.318 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 @ 0 °C | 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 |
| 3.7161 | RDKit | |
| Molar Refractivity | 58.157000000000046 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 194.167065324 g/mol | RDKit |
| Boiling Point | 159 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 194.32 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O.
