Pentane

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

What is the Pentane?

The molecule Pentane presents a molecular formula of C5H12 and its IUPAC name is pentane.

Pentane is a molecule made up of five atoms of carbon and eight atoms of hydrogen. It has a molecular formula of C5H12. Pentane is a clear, colorless liquid with a boiling point of 36.1 degrees Celsius and a melting point of -129.3 degrees Celsius. It is insoluble in water but soluble in most organic solvents. Pentane is used as a solvent in the paint, plastics, and rubber industries. It is also used as a fuel in some engines..

3D structure

Cartesian coordinates

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

2D drawing

 

Pentane OFBQJSOFQDEBGM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Pentane

 

Molecule descriptors

 
IUPAC namepentane
InChI codeInChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
InChI KeyOFBQJSOFQDEBGM-UHFFFAOYSA-N
SMILESC(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 namepentane
Molecular formulaC5H12
Molecular weight72.1488
Melting point (ºC)-130
Boiling point (ºC)36
Density (g/cm3)0.630
Molar refractivity26.15
LogP2.2
Topological polar surface area26.3

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.