Ethyl Butyrate

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

What is the Ethyl Butyrate?

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

Ethyl butyrate is an ester that is formed when butyric acid reacts with ethanol. It is a clear, colorless liquid with a fruity smell. It is used as a food additive and belongs in a variety of foods and beverages..

Ethyl butyrate is formed when butyric acid reacts with ethanol. Butyric acid is a short-chain fatty acid that belongs in butter and other dairy products. Ethanol is a type of alcohol that belongs in beer, wine, and spirits. When these two substances react, they form ethyl butyrate..

Ethyl butyrate is a clear, colorless liquid with a fruity smell. It is used as a food additive and belongs in a variety of foods and beverages. It is used to add flavor and aroma to food. It is also used as a solvent in the production of food and beverages..

Ethyl butyrate is safe for human consumption. However, it is flammable and should be kept away from heat and flame..

3D structure

Cartesian coordinates

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

2D drawing

 

Ethyl Butyrate OBNCKNCVKJNDBV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ethyl Butyrate

 

Molecule descriptors

 
IUPAC nameethyl butyrate
InChI codeInChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3
InChI KeyOBNCKNCVKJNDBV-UHFFFAOYSA-N
SMILESC(=O)(OCC)CCC

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 butyrate
Molecular formulaC6H12O2
Molecular weight116.158
Melting point (ºC)-93
Boiling point (ºC)120
Density (g/cm3)0.878
Molar refractivity32.24
LogP1.3
Topological polar surface area50.1

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.