Back to Search
2,6-Dimethylcyclohexanone
CAS: 2816-57-1 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2816-57-1
Molecular Formula:
C8H14O
Molecular Weight:
126.19899999999998 g/mol
Names and Synonyms:
2,6-Dimethylcyclohexanone
NSC 5291
2,6-Dimethyl-1-cyclohexanone
2,6-Dimethylcyclohexanone
Cyclohexanone, 2,6-dimethyl-
Identifiers:
SMILES:
CC1CCCC(C)C1=O
InChI:
InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
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 | 126.19899999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 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 | 2.0116 | RDKit |
molecular_mass | 126.20 g/mol | Legacy Database |
density | 0.91 g/cm³ | Legacy Database |
cas-boiling-point | 175 °C None | Legacy Database |
cas-canonical-smile | O=C1C(C)CCCC1C None | Legacy Database |
cas-density | 0.9140 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=AILVYPLQKCQNJC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 171 °C None | Legacy Database |
cas-name | 2,6-Dimethylcyclohexanone None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.18599999999999 | RDKit |