×
![]()
Chemical Molecules
Molecule Details
| Molecule ID | MOL83 | ||
| Compound Name | Cyclohexane | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
|
Primary Details
| Compound Name | Cyclohexane |
| Synonym Name | 110-82-7, Hexamethylene, Hexahydrobenzene, Hexanaphthene |
| CAS ID | 110-82-7 |
| IUPAC Name | cyclohexane |
| Molecular Formula | C6H12 |
| Chemical Safety | Irritant, flammable, health hazard, Environmental Hazard |
| External Database ID |
8078 |
| Inchi | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 |
| INCHI Key | XDTMQSROBMDMFD-UHFFFAOYSA-N |
| Canonical SMILES | C1CCCCC1 |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Cyclohexane has a petroleum-like smell and is visible as a clear, colorless liquid. used as a solvent, paint stripper, and in the production of nylon, among other compounds. -4 °F is the flash point. Insoluble in water, density 6.5 lb/gal (less than water). heavier than air vapors. |
Chemical & Physical Properties
| Molecular Weight | 84.16Â g/mol |
| LogP (Octanol-Water) | 3.4 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 6 |
| Melting Point | 43.7 °F (NTP, 1992) |
| Boiling Point | 177.3 °F at 760 mmHg (NTP, 1992) |
| Water Solubility | 55 mg/LÂ |
| Henry's Law Constant | 0.15 atm-cu m/mole at 25 °C |
| pKa Dissociation Constant | |
| Vapour Pressure | 95 mmHg at 68 °F ; 100 mmHg at 77.9 °F (NTP, 1992) |
| Molecule Density | 0.779 at 68 °F |
| Molecule Stability | Most solvents and reagents, as received from the manufacturer, had low levels of peroxides. After opening the container, peroxides were formed rapidly in many solvents |
| Kovats retention Index | Standard polar: 732, 734, 735.5, 737, 741.7, 723, 740, 748, 752, 757, 766, 722, 722, 722, 740, 735, 742, 766, 726, 732, 738, 752, 729, 737, 742, 755.9, 765, 729, 720.8, 717, 712, 723, 756, 765, 723, 726 |
| Physical Description |
|
Spectra Information
Biological Activities
| Activity Name | |
| Molecule Target | |
| Comment |
|
| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. |