Ethyl Isobutyrate

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

What is the Ethyl Isobutyrate?

The molecule Ethyl Isobutyrate presents a molecular formula of C6H12O2 and its IUPAC name is ethyl isobutyrate.

Ethyl Isobutyrate is a molecule that is used as a solvent and as a flavoring agent. It is a clear, colorless liquid with a fruity odor. It is insoluble in water, but is miscible with most organic solvents. Ethyl Isobutyrate is produced by the esterification of isobutyric acid and ethanol..

Ethyl Isobutyrate is used as a solvent in the production of lacquers, inks, and adhesives. It is also used as a flavoring agent in foods and beverages. Ethyl Isobutyrate has a fruity flavor and is used to flavor candy, ice cream, and baked goods. It is also used to flavor tobacco products..

3D structure

Cartesian coordinates

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

2D drawing

 

Ethyl Isobutyrate WDAXFOBOLVPGLV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ethyl Isobutyrate

 

Molecule descriptors

 
IUPAC nameethyl isobutyrate
InChI codeInChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
InChI KeyWDAXFOBOLVPGLV-UHFFFAOYSA-N
SMILESC(=O)(C(C)C)OCC

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 nameethyl isobutyrate
Molecular formulaC6H12O2
Molecular weight116.158
Melting point (ºC)-
Boiling point (ºC)113
Density (g/cm3)0.869
Molar refractivity32.24
LogP1.2
Topological polar surface area35.5

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.