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2,2,6-Trimethylcyclohexanone
CAS: 2408-37-9 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2408-37-9
Molecular Formula:
C9H16O
Molecular Weight:
140.226 g/mol
Names and Synonyms:
2,2,6-Trimethylcyclohexanone
Cyclohexanone, 2,2,6-trimethyl-
2,2,6-Trimethylcyclohexanone
1,1,3-Trimethyl-2-cyclohexanone
2,6,6-Trimethylcyclohexanone
2,2,6-Trimethylcyclohexan-1-one
NSC 401659
Identifiers:
SMILES:
CC1CCCC(C)(C)C1=O
InChI:
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.226 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.401700000000001 | RDKit |
| molecular_mass | 140.23 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 178.5 °C None | Legacy Database |
| cas-canonical-smile | O=C1C(C)CCCC1(C)C None | Legacy Database |
| cas-density | 0.922 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZPVOLGVTNLDBFI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -31.8 °C None | Legacy Database |
| cas-name | 2,2,6-Trimethylcyclohexanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.80300000000001 | RDKit |
