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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
Molecular Weight:
96.23522133599997 g/mol
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.23522133599997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.16922133599998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3406000000000002 | RDKit |
| cas-canonical-smile | C1CCCCC1 None | Legacy Database |
| molecular_mass | 96.24 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-inchi | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2 None | Legacy Database |
| cas-boiling-point | 78.43 °C @ Press: 760 Torr None | Legacy Database |
| cas-density | 0.8483 g/cm3 @ Temp: 60 °C None | Legacy Database |
| cas-inchi-key | InChIKey=XDTMQSROBMDMFD-LBTWDOQPSA-N None | Legacy Database |
| cas-name | Cyclohexane-d12 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.70199999999999 | RDKit |
