trans-2-Pentene

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

What is the trans-2-Pentene?

The molecule trans-2-Pentene presents a molecular formula of C5H10 and its IUPAC name is trans-2-pentene.

Trans-2-Pentene is a hydrocarbon molecule with the chemical formula C5H10. It is a colourless liquid with a sweet, floral aroma. Trans-2-Pentene is a volatile organic compound and lies as a flammable liquid..

Trans-2-Pentene is produced commercially by the catalytic cracking of petroleum. It is used as a starting material for the manufacture of synthetic rubber and plastics. Trans-2-Pentene is also used as a solvent for paints, varnishes and inks..

Trans-2-Pentene is a flammable liquid and should be stored in a cool, well-ventilated area. It should be kept away from heat, sparks and open flames..

3D structure

Cartesian coordinates

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

2D drawing

 

trans-2-Pentene QMMOXUPEWRXHJS-HWKANZROSA-N chemical compound 2D structure molecule svg
trans-2-Pentene

 

Molecule descriptors

 
IUPAC nametrans-2-pentene
InChI codeInChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3
InChI KeyQMMOXUPEWRXHJS-HWKANZROSA-N
SMILESC(=C\CC)/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 nametrans-2-pentene
Molecular formulaC5H10
Molecular weight70.1329
Melting point (ºC)-140
Boiling point (ºC)37
Density (g/cm3)0.650
Molar refractivity25.68
LogP2.0
Topological polar surface area27.7

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.