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Molecule
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 Mass
- 96.24 g/mol
Identifiers
CAS Registry Number
1735-17-7
SMILES
[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChI Key
XDTMQSROBMDMFD-LBTWDOQPSA-N
InChI
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2
Names and Synonyms
- Cyclohexane-D12 Synonym
- Cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-d12 Synonym
- Cyclohexane-d12 Synonym
- Perdeuteriocyclohexane Synonym
- Perdeuterated cyclohexane Synonym
- Cyclohexane-2H12 Synonym
- d12-Cyclohexane Synonym
- Dodecadeuterocyclohexane Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6-Dodecadeuteriocyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.24 g/mol | CAS Common Chemistry |
| 96.23522133599997 g/mol | RDKit | |
| 96.16922133599998 g/mol | RDKit | |
| 96.2352 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8483 g/cm3 @ 60 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2 | CAS Common Chemistry |
| Canonical SMILES | C1CCCCC1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDTMQSROBMDMFD-LBTWDOQPSA-N | CAS Common Chemistry |
| Name | Cyclohexane-d12 | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3406000000000002 | RDKit |
| 2.3406 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 27.70199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 84.162 g/mol | chempirical lib |
| Boiling Point | 78.43 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 96.24 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12.
