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

What is the 4-tert-Butylcyclohexanone?

The molecule 4-tert-Butylcyclohexanone presents a molecular formula of C10H18O and its IUPAC name is 4-tert-butylcyclohexanone.

A molecule of 4-tert-Butylcyclohexanone has the chemical formula C11H18O. This organic compound is a colorless liquid with a characteristic odor. It is insoluble in water, but soluble in most organic solvents..

4-tert-Butylcyclohexanone is used as a starting material for the synthesis of a variety of chemicals, including pharmaceuticals and fragrances. It is also used as a solvent and as an intermediate in the production of other chemicals..

Health and safety.

4-tert-Butylcyclohexanone is considered to be a relatively safe chemical. However, it is a skin and eye irritant, and inhalation of vapors can cause headaches and dizziness. It is recommended that workers exposed to this chemical wear appropriate personal protective equipment..

3D structure

Cartesian coordinates

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

2D drawing


4-tert-Butylcyclohexanone YKFKEYKJGVSEIX-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name4-tert-butylcyclohexanone
InChI codeInChI=1S/C8H18O/c1-5-7(9)8(3,4)6-2/h7,9H,5-6H2,1-4H3

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-tert-butylcyclohexanone
Molecular formulaC10H18O
Molecular weight154.249
Melting point (ºC)49
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity48.01
Topological polar surface area20.2

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.