4-Methylcyclohexanone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Methylcyclohexanone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Methylcyclohexanone?

The molecule 4-Methylcyclohexanone presents a molecular formula of C7H12O and its IUPAC name is 4-methylcyclohexanone.

Methylcyclohexanone is a colourless liquid with a sweet, floral odour. It is used as a solvent and as a raw material for the manufacture of other chemicals..

Methylcyclohexanone is a member of the cyclohexanone family of molecules. It is a colourless liquid with a sweet, floral odour. It is used as a solvent and as a raw material for the manufacture of other chemicals..

Methylcyclohexanone is miscible with water and with most organic solvents. It is soluble in ethanol, methanol, and acetone..

Methylcyclohexanone is a flammable liquid and should be stored in a cool, dry place away from sources of ignition..

3D structure

Cartesian coordinates

Geometry of 4-Methylcyclohexanone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-Methylcyclohexanone VGVHNLRUAMRIEW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Methylcyclohexanone

 

Molecule descriptors

 
IUPAC name4-methylcyclohexanone
InChI codeInChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
InChI KeyVGVHNLRUAMRIEW-UHFFFAOYSA-N
SMILESC1(=O)CCC(CC1)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 name4-methylcyclohexanone
Molecular formulaC7H12O
Molecular weight112.17
Melting point (ºC)-
Boiling point (ºC)171
Density (g/cm3)0.914
Molar refractivity33.85
LogP1.8
Topological polar surface area66.1

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.