Octane

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

What is the Octane?

The molecule Octane presents a molecular formula of C8H18 and its IUPAC name is octane.

An octane molecule is a hydrocarbon with eight carbon atoms. The term is most often used in reference to the octane rating of gasoline. The octane rating is a measure of a gasoline's ability to resist "knocking," or detonation of the fuel-air mixture in the engine. The higher the rating, the higher the quality of the gasoline. .

Detonation knock is a knocking noise that you'll hear when the air-fuel mixture in the cylinders is detonating in more than once place at a time. Parts of the air/fuel mixture can start to ignite too early. When these mini fireballs collide, they create a knocking noise..

Detonation knock can damage your engine. It happens when the air/fuel mixture in the cylinders is detonating in more than once place at a time. Parts of the air/fuel mixture can start to ignite too early. When these mini fireballs collide, they create a knocking noise..

Detonation knock is caused by a number of things, including low octane gasoline, high compression ratios, and hot spots in the combustion chamber. You can usually hear it when you're accelerating. It sounds like a metallic knocking or pinging noise..

If you're using the correct octane gasoline for your car, and you're still hearing knocking, there are a few things you can do. Try using a higher quality gasoline. If that doesn't work, you may need to have your engine tuned up..

3D structure

Cartesian coordinates

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

2D drawing

 

Octane TVMXDCGIABBOFY-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Octane

 

Molecule descriptors

 
IUPAC nameoctane
InChI codeInChI=1S/C9H8O2/c1-7(11)9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N
SMILESC(CCCCCC)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 nameoctane
Molecular formulaC8H18
Molecular weight114.229
Melting point (ºC)-57
Boiling point (ºC)126
Density (g/cm3)0.703
Molar refractivity40.57
LogP3.4
Topological polar surface area34.1

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.