Cyclohexanone

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

What is the Cyclohexanone?

The molecule Cyclohexanone presents a molecular formula of C6H10O and its IUPAC name is cyclohexanone.

Cyclohexanone is a cycloalkanone with the chemical formula C6H11CO. This colorless liquid is the simplest cycloalkanone. It is a common organic solvent and an important industrial chemical. It is used as a starting material for the manufacture of many other chemicals, such as nylon and other polymers, and as a solvent for many processes. Cyclohexanone is produced by the oxidation of cyclohexane with oxygen in air. .

Cyclohexanone is a clear, colorless liquid with a slightly sweet, pungent odor. It is miscible with water and most organic solvents. Cyclohexanone is produced by the oxidation of cyclohexane with oxygen in air. .

The main use of cyclohexanone is as a starting material for the manufacture of other chemicals. It is also used as a solvent for many processes, such as in the manufacture of plastics, resins, and adhesives. Cyclohexanone is a flammable liquid and should be stored in a cool, well-ventilated area away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing

 

Cyclohexanone JHIVVAPYMSGYDF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Cyclohexanone

 

Molecule descriptors

 
IUPAC namecyclohexanone
InChI codeInChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
InChI KeyJHIVVAPYMSGYDF-UHFFFAOYSA-N
SMILESO=C1CCCCC1

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 namecyclohexanone
Molecular formulaC6H10O
Molecular weight98.143
Melting point (ºC)-47
Boiling point (ºC)155
Density (g/cm3)0.950
Molar refractivity29.04
LogP1.5
Topological polar surface area17.1

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.