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Molecule
1,2-Dimethylcyclohexane
CAS: 583-57-3 · C8H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 583-57-3
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
583-57-3
SMILES
CC1CCCCC1C
InChI Key
KVZJLSYJROEPSQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 1,2-Dimethylcyclohexane Systematic Name
- Cyclohexane, 1,2-dimethyl- Synonym
- 1,2-Dimethylcyclohexane Synonym
- o-Dimethylcyclohexane Synonym
- NSC 43769 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.216 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8234 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 124 °C | CAS Common Chemistry |
| Canonical SMILES | CC1CCCCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVZJLSYJROEPSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dimethylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.832600000000001 | RDKit |
| 2.8326 | RDKit | |
| Molar Refractivity | 36.79599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 112.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 112.22 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
