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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 Mass:
140.23 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
Key Properties
Boiling Point
178.5 °C
CAS Common Chemistry
Melting Point
-31.8 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| 140.120115132 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.922 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 178.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(C)CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPVOLGVTNLDBFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.8 °C | CAS Common Chemistry |
| Name | 2,2,6-Trimethylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.401700000000001 | RDKit |
| Molar Refractivity | 41.80300000000001 | RDKit |
