Back to Search
Molecule
2-Methylcyclohexanone
CAS: 583-60-8 · C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-60-8
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
583-60-8
SMILES
CC1CCCCC1=O
InChI Key
LFSAPCRASZRSKS-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
Names and Synonyms
- 2-Methylcyclohexanone Systematic Name
- Cyclohexanone, 2-methyl- Synonym
- 2-Methylcyclohexanone Synonym
- 2-Methyl-1-cyclohexanone Synonym
- α-Methylcyclohexanone Synonym
- (±)-2-Methylcyclohexanone Synonym
- 2-Methylcyclohexane-1-one Synonym
- NSC 524 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.925 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 165.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFSAPCRASZRSKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 2-Methylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7656 | RDKit |
| Molar Refractivity | 32.63899999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 112.17 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
