cis-2-Hexene

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

What is the cis-2-Hexene?

The molecule cis-2-Hexene presents a molecular formula of C6H12 and its IUPAC name is cis-2-hexene.

Cis-2-Hexene is a hydrocarbon with the chemical formula C6H12. It is a colourless liquid with a boiling point of 80.3 °C and a density of 0.856 g/mL..

Cis-2-Hexene is a member of the alkene class of hydrocarbons. Alkenes are molecules containing a carbon-carbon double bond. The word "cis" in the name cis-2-Hexene refers to the fact that the two carbon atoms of the double bond are on the same side of the molecule. The word "trans" would be used if the two carbons were on opposite sides..

Cis-2-Hexene is used as a starting material in the production of a variety of chemicals, including adhesives, plastics, and lubricants. It can be produced by the catalytic cracking of petroleum or by the dehydration of ethanol..

Cis-2-Hexene is a flammable liquid and should be stored in a cool, dry place away from heat or ignition sources..

3D structure

Cartesian coordinates

Geometry of cis-2-Hexene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

cis-2-Hexene RYPKRALMXUUNKS-HYXAFXHYSA-N chemical compound 2D structure molecule svg
cis-2-Hexene

 

Molecule descriptors

 
IUPAC namecis-2-hexene
InChI codeInChI=1S/C4H8/c1-2-4-3-1/h1-4H2
InChI KeyRYPKRALMXUUNKS-HYXAFXHYSA-N
SMILESC(=C\CCC)\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 namecis-2-hexene
Molecular formulaC6H12
Molecular weight84.1595
Melting point (ºC)-141
Boiling point (ºC)69
Density (g/cm3)0.690
Molar refractivity30.48
LogP2.4
Topological polar surface area-

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.