Back to Search
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 Weight:
112.172 g/mol
Names and Synonyms:
2-Methylcyclohexanone
NSC 524
2-Methylcyclohexane-1-one
(±)-2-Methylcyclohexanone
α-Methylcyclohexanone
2-Methyl-1-cyclohexanone
2-Methylcyclohexanone
Cyclohexanone, 2-methyl-
Identifiers:
SMILES:
CC1CCCCC1=O
InChI:
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.17 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 165.1 °C None | Legacy Database |
| cas-canonical-smile | O=C1CCCCC1C None | Legacy Database |
| cas-density | 0.925 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LFSAPCRASZRSKS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -14 °C None | Legacy Database |
| cas-name | 2-Methylcyclohexanone None | Legacy Database |
| LogP | 1.7656 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.172 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.63899999999998 | RDKit |
