3-Methyl-trans-2-Hexene

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

What is the 3-Methyl-trans-2-Hexene?

The molecule 3-Methyl-trans-2-Hexene presents a molecular formula of C7H14 and its IUPAC name is 3-methyl-trans-2-hexene.

3-Methyl-trans-2-Hexene is a molecule with the chemical formula C7H14. It lies as a hydrocarbon, which means that it is composed of only carbon and hydrogen atoms. This particular molecule lies as an alkene, which means that it contains at least one double bond between carbon atoms. The "trans" designation in its name indicates that the two carbon atoms in the double bond are on opposite sides of the molecule..

This molecule is a colorless gas at room temperature and pressure. It has a boiling point of -95.3 degrees Celsius and a melting point of -88.8 degrees Celsius. It is insoluble in water but is soluble in most organic solvents..

3-Methyl-trans-2-Hexene is used as a starting material in the production of several chemicals, including 2-methylhex-4-ene and 2-methylhex-5-ene. It is also used as a fuel additive..

3D structure

Cartesian coordinates

Geometry of 3-Methyl-trans-2-Hexene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

3-Methyl-trans-2-Hexene JZMUUSXQSKCZNO-FNORWQNLSA-N chemical compound 2D structure molecule svg
3-Methyl-trans-2-Hexene

 

Molecule descriptors

 
IUPAC name3-methyl-trans-2-hexene
InChI codeInChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3
InChI KeyJZMUUSXQSKCZNO-FNORWQNLSA-N
SMILESC(=C\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 name3-methyl-trans-2-hexene
Molecular formulaC7H14
Molecular weight98.1861
Melting point (ºC)-129
Boiling point (ºC)95
Density (g/cm3)0.714
Molar refractivity35.29
LogP2.8
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.