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3,3-Dimethylcyclohexanone
CAS: 2979-19-3 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2979-19-3
Molecular Formula:
C8H14O
Molecular Weight:
126.199 g/mol
Names and Synonyms:
3,3-Dimethylcyclohexanone
Cyclohexanone, 3,3-dimethyl-
3,3-Dimethylcyclohexanone
3,3-Dimethylcyclohexan-1-one
Identifiers:
SMILES:
CC1(C)CCCC(=O)C1
InChI:
InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3
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 |
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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 | 126.199 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 | 2.1557000000000004 | RDKit |
molecular_mass | 126.20 g/mol | Legacy Database |
density | 0.91 g/cm³ | Legacy Database |
cas-boiling-point | 180 °C None | Legacy Database |
cas-canonical-smile | O=C1CCCC(C)(C)C1 None | Legacy Database |
cas-density | 0.906 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=ZVJQBBYAVPAFLX-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 173 °C None | Legacy Database |
cas-name | 3,3-Dimethylcyclohexanone None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.25599999999999 | RDKit |