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Methylcyclohexane-D14
CAS: 10120-28-2 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10120-28-2
Molecular Formula:
C7H14
Molecular Mass:
112.27 g/mol
Names and Synonyms:
Methylcyclohexane-D14
Cyclohexane-1,1,2,2,3,3,4,4,5,5,6-d11, 6-(methyl-d3)-
Cyclohexane-d11, methyl-d3-
6-(Methyl-d3)cyclohexane-1,1,2,2,3,3,4,4,5,5,6-d11
Methylcyclohexane-d14
Identifiers:
SMILES:
[2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChI:
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D
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 | 112.27 g/mol | CAS Common Chemistry |
| 112.27442489199996 g/mol | RDKit | |
| 112.19742489199997 g/mol | RDKit | |
| Canonical SMILES | CC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D | CAS Common Chemistry |
| InChI Key | InChIKey=UAEPNZWRGJTJPN-OBYKGMMLSA-N | CAS Common Chemistry |
| Name | Methylcyclohexane-d14 | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5866000000000007 | RDKit |
| Molar Refractivity | 32.24899999999999 | RDKit |
