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Molecule
Methylcyclohexane-D14
CAS: 10120-28-2 · C7H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10120-28-2
- Molecular Formula
- C7H14
- Molecular Mass
- 112.27 g/mol
Identifiers
CAS Registry Number
10120-28-2
SMILES
[2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChI Key
UAEPNZWRGJTJPN-OBYKGMMLSA-N
InChI
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D
Names and Synonyms
- Methylcyclohexane-D14 Common Name
- Cyclohexane-1,1,2,2,3,3,4,4,5,5,6-d11, 6-(methyl-d3)- Synonym
- Cyclohexane-d11, methyl-d3- Synonym
- 6-(Methyl-d3)cyclohexane-1,1,2,2,3,3,4,4,5,5,6-d11 Synonym
- Methylcyclohexane-d14 Synonym
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 | |
| 112.2744 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 |
| 0 | RDKit | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5866000000000007 | RDKit |
| 2.5866 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 32.24899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 98.189 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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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MW = 112.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14.
