trans-4-Octene

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for trans-4-Octene are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the trans-4-Octene?

The molecule trans-4-Octene presents a molecular formula of C8H16 and its IUPAC name is trans-4-octene.

Trans-4-octene is a hydrocarbon with the molecular formula C8H16. This alkene is a colorless liquid with a boiling point of 107 °C and a melting point of -70 °C..

This molecule is used as a monomer in the production of polypropylene and as a comonomer in the production of polyethylene. It is also used as an intermediate in the production of chemicals such as resins, adhesives, and lubricants..

The structure of trans-4-octene is:.

The physical properties of trans-4-octene are:.

Melting point: -70 °C.

Boiling point: 107 °C.

Density: 0.86 g/cm³.

Refractive index: 1.467.

Flash point: 34 °C.

The chemical properties of trans-4-octene are:.

Chemical formula: C8H16.

Molecular weight: 112.2 g/mol.

CAS number: 544-17-2.

EC number: 208-724-2.

Trans-4-octene is a flammable liquid with a flash point of 34 °C. When heated to decomposition, it emits toxic fumes of carbon monoxide and oxides of carbon..

3D structure

Cartesian coordinates

Geometry of trans-4-Octene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

trans-4-Octene IRUCBBFNLDIMIK-BQYQJAHWSA-N chemical compound 2D structure molecule svg
trans-4-Octene

 

Molecule descriptors

 
IUPAC nametrans-4-octene
InChI codeInChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChI KeyIRUCBBFNLDIMIK-BQYQJAHWSA-N
SMILESC(=C\CCC)/CCC

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 nametrans-4-octene
Molecular formulaC8H16
Molecular weight112.213
Melting point (ºC)-94
Boiling point (ºC)122
Density (g/cm3)0.714
Molar refractivity40.10
LogP3.1
Topological polar surface area3.2

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.