Butylbenzene

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

What is the Butylbenzene?

The molecule Butylbenzene presents a molecular formula of C10H14 and its IUPAC name is butylbenzene.

Butylbenzene is a molecule with the chemical formula C6H5C4H9. It is a colourless liquid with a strong, sweet odour. It is insoluble in water but soluble in most organic solvents..

Butylbenzene is produced by the alkylation of benzene with butene. This reaction is catalysed by a variety of acids, such as hydrofluoric acid, sulfuric acid or phosphoric acid..

The main use of butylbenzene is as a solvent for paints, resins and inks. It is also used as a fuel additive and as a lubricant in some engines..

Butylbenzene is a carcinogen and exposure to it should be avoided..

3D structure

Cartesian coordinates

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

2D drawing

 

Butylbenzene OCKPCBLVNKHBMX-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Butylbenzene

 

Molecule descriptors

 
IUPAC namebutylbenzene
InChI codeInChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
InChI KeyOCKPCBLVNKHBMX-UHFFFAOYSA-N
SMILESc1(CCCC)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 namebutylbenzene
Molecular formulaC10H14
Molecular weight134.218
Melting point (ºC)-88
Boiling point (ºC)183
Density (g/cm3)0.860
Molar refractivity45.83
LogP3.0
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.