Hexane

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Hexane are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Hexane?

The molecule Hexane presents a molecular formula of C6H14 and its IUPAC name is hexane.

Hexane is a straight-chain alkane with six carbon atoms. Its molecular formula is C6H14. Hexane is a colorless, flammable liquid with a strong, disagreeable odor. It is insoluble in water but soluble in most organic solvents..

Hexane is produced commercially by the catalytic reforming of naphtha. It is also a by-product of the catalytic cracking of petroleum. The major use of hexane is as a solvent for extracting edible oils from seeds and vegetables..

Hexane is a health hazard. Exposure to high concentrations can cause nervous system damage, and prolonged exposure can lead to paralysis and death..

3D structure

Cartesian coordinates

Geometry of Hexane in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Hexane VLKZOEOYAKHREP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Hexane

 

Molecule descriptors

 
IUPAC namehexane
InChI codeInChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)
InChI KeyVLKZOEOYAKHREP-UHFFFAOYSA-N
SMILESC(CCCC)C

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC namehexane
Molecular formulaC6H14
Molecular weight86.1754
Melting point (ºC)-95
Boiling point (ºC)69
Density (g/cm3)0.660
Molar refractivity30.96
LogP2.6
Topological polar surface area43.1

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.