acetic acid tert-butyl ester

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

What is acetic acid tert-butyl ester?

The molecule acetic acid tert-butyl ester presents a molecular formula of C6H12O2 and its IUPAC name is tert-butyl ethanoate.

3D structure

Cartesian coordinates

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

2D drawing

 

acetic acid tert-butyl ester WMOVHXAZOJBABW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
acetic acid tert-butyl ester

 

Molecule descriptors

 
IUPAC nameacetic acid tert-butyl ester
InChI codeInChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChI KeyWMOVHXAZOJBABW-UHFFFAOYSA-N
SMILESCC(=O)OC(C)(C)C

Physico-Chemical properties

IUPAC nametert-butyl ethanoate
Molecular formulaC6H12O2
Molecular weight116.16
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP
Topological polar surface area26.3

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.