Hexylbenzene

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

What is the Hexylbenzene?

The molecule Hexylbenzene presents a molecular formula of C12H18 and its IUPAC name is hexylbenzene.

Hexylbenzene is an organic compound with the formula C6H5C6H11. It is a colourless liquid with a sweet, floral odor. It is a component of jasmine oil and is used as a fragrance in cosmetics and perfumes..

Hexylbenzene is produced by the alkylation of toluene with hexyl chloride..

The compound is used as an intermediate in the production of other chemicals. It is also used as a solvent and in lubricants, adhesives, and inks..

3D structure

Cartesian coordinates

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

2D drawing

 

Hexylbenzene LTEQMZWBSYACLV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Hexylbenzene

 

Molecule descriptors

 
IUPAC namehexylbenzene
InChI codeInChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChI KeyLTEQMZWBSYACLV-UHFFFAOYSA-N
SMILESc1(CCCCCC)ccccc1

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 namehexylbenzene
Molecular formulaC12H18
Molecular weight162.271
Melting point (ºC)-61
Boiling point (ºC)226
Density (g/cm3)0.858
Molar refractivity55.44
LogP3.8
Topological polar surface area9.2

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.