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Molecule
Cyclohexyl Methyl Ketone
CAS: 823-76-7 · C8H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 823-76-7
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
823-76-7
SMILES
CC(=O)C1CCCCC1
InChI Key
RIFKADJTWUGDOV-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3
Names and Synonyms
- Cyclohexyl Methyl Ketone Synonym
- Ethanone, 1-cyclohexyl- Synonym
- Ketone, cyclohexyl methyl Synonym
- 1-Cyclohexylethanone Synonym
- Acetophenone, hexahydro- Synonym
- Cyclohexane, acetyl- Synonym
- Acetylcyclohexane Synonym
- Cyclohexyl methyl ketone Synonym
- Methyl cyclohexyl ketone Synonym
- Cyclohexylethanone Synonym
- 1-Acetylcyclohexane Synonym
- 1-Cyclohexylacetaldehyde Synonym
- NSC 16249 Synonym
- 1-Cyclohexylethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19900000000001 g/mol | RDKit | |
| 126.199 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9254 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 180.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIFKADJTWUGDOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5-51 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Cyclohexyl methyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1557000000000004 | RDKit |
| 2.1557 | RDKit | |
| Molar Refractivity | 37.25599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 126.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 126.20 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
