4-Ethylcyclohexanone

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

What is the 4-Ethylcyclohexanone?

The molecule 4-Ethylcyclohexanone presents a molecular formula of C8H14O and its IUPAC name is 4-ethylcyclohexanone.

4-Ethylcyclohexanone is a molecule with the chemical formula C8H14O. It is a colorless liquid with a sweet, floral odor. It is insoluble in water, but miscible with most organic solvents. 4-Ethylcyclohexanone is used as a solvent and as a starting material for the synthesis of other chemicals..

4-Ethylcyclohexanone is produced by the catalytic hydrogenation of 4-ethylcyclohexanol. It is also a byproduct of the catalytic dehydrogenation of 2-methylcyclohexanol..

4-Ethylcyclohexanone is used as a solvent for paints, varnishes, and lacquers. It is also used as a starting material for the synthesis of other chemicals, including 4-ethylcyclohexanol, 4-ethylcyclohexanamine, and 4-ethylcyclohexanone oxide..

3D structure

Cartesian coordinates

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

2D drawing

 

4-Ethylcyclohexanone OKSDJGWHKXFVME-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Ethylcyclohexanone

 

Molecule descriptors

 
IUPAC name4-ethylcyclohexanone
InChI codeInChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChI KeyOKSDJGWHKXFVME-UHFFFAOYSA-N
SMILESC1(=O)CCC(CC1)CC

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-ethylcyclohexanone
Molecular formulaC8H14O
Molecular weight126.196
Melting point (ºC)-
Boiling point (ºC)194
Density (g/cm3)0.900
Molar refractivity38.66
LogP2.2
Topological polar surface area71.8

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.