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Molecule
Cyclohexane
CAS: 110-82-7 · C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-82-7
- Molecular Formula
- C6H12
- Molecular Mass
- 84.16 g/mol
Identifiers
CAS Registry Number
110-82-7
SMILES
C1CCCCC1
InChI Key
XDTMQSROBMDMFD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
Names and Synonyms
- Cyclohexane Synonym
- Cyclohexane Synonym
- Benzene, hexahydro- Synonym
- Hexahydrobenzene Synonym
- Hexamethylene Synonym
- Hexanaphthene Synonym
- NSC 406835 Synonym
- Cactus Solvent CHX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.16 g/mol | CAS Common Chemistry |
| 84.162 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7781 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexane | CAS Common Chemistry |
| Canonical SMILES | C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.47 °C | CAS Common Chemistry |
| Name | Cyclohexane | 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 | 27.701999999999984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 84.093900384 g/mol | RDKit |
| Boiling Point | 80.7 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 84.16 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12.
