Cyclohexyl Methyl Ketone

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

What is the Cyclohexyl Methyl Ketone?

The molecule Cyclohexyl Methyl Ketone presents a molecular formula of C8H8O and its IUPAC name is cyclohexyl methyl ketone.

Cyclohexyl methyl ketone (CMK) is a molecule with the formula C6H11CO. It is a colourless liquid with a characteristic ketone odor. CMK is miscible with most organic solvents and is used as a solvent and as a reactant in the manufacture of other chemicals..

CMK is produced by the catalytic oxidation of cyclohexane. The reaction is conducted at elevated temperatures and pressures in the presence of a metal catalyst, such as copper or chromium..

The main use of CMK is as a solvent for paints, varnishes, and lacquers. It is also used as a reactant in the manufacture of resins and plastics..

CMK 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 Cyclohexyl Methyl Ketone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Cyclohexyl Methyl Ketone RIFKADJTWUGDOV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Cyclohexyl Methyl Ketone

 

Molecule descriptors

 
IUPAC namecyclohexyl methyl ketone
InChI codeInChI=1S/C5H9Cl/c6-5-3-1-2-4-5/h5H,1-4H2
InChI KeyRIFKADJTWUGDOV-UHFFFAOYSA-N
SMILESC(=O)(C1CCCCC1)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 namecyclohexyl methyl ketone
Molecular formulaC8H8O
Molecular weight126.196
Melting point (ºC)-
Boiling point (ºC)180
Density (g/cm3)0.920
Molar refractivity38.66
LogP2.2
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.