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Cyclohexane-D12
CAS: 1735-17-7 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1735-17-7
Molecular Formula:
C6H12
Names and Synonyms:
Cyclohexane-D12
Cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-d12
Cyclohexane-d12
Perdeuteriocyclohexane
Perdeuterated cyclohexane
Cyclohexane-2H12
d12-Cyclohexane
Dodecadeuterocyclohexane
1,1,2,2,3,3,4,4,5,5,6,6-Dodecadeuteriocyclohexane
Identifiers:
SMILES:
[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChI:
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2
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 |
|---|---|---|
| Physical Properties | C1CCCCC1 | Legacy Database |
| 96.24 g/mol | Legacy Database | |
| 0.85 g/cm³ | Legacy Database | |
| InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2 | Legacy Database | |
| 78.43 °C @ Press: 760 Torr | Legacy Database | |
| 2.3406000000000002 | RDKit | |
| 0.8483 g/cm3 @ Temp: 60 °C | Legacy Database | |
| InChIKey=XDTMQSROBMDMFD-LBTWDOQPSA-N | Legacy Database | |
| Cyclohexane-d12 | Legacy Database | |
| Molecular | 96.23522133599997 g/mol | RDKit |
| Exact | 96.16922133599998 g/mol | RDKit |
| Heavy | 6 count | RDKit |
| Hydrogen | 0 count | RDKit |
| 0 count | RDKit | |
| Rotatable | 0 count | RDKit |
| Aromatic | 0 count | RDKit |
| Topological | 0.0 Ų | RDKit |
| Molar | 27.70199999999999 | RDKit |
Related Molecules
Other compounds with formula C6H12
