Isoamyl Acetate

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

What is the Isoamyl Acetate?

The molecule Isoamyl Acetate presents a molecular formula of C7H14O2 and its IUPAC name is isoamyl acetate.

Isoamyl acetate, also known as isopentyl acetate, is an ester with the chemical formula CH3CO2C5H11. It is a clear, colorless liquid with a fruity aroma. Isoamyl acetate is produced by the esterification of isovaleric acid and amyl alcohol. It is used as a food additive and in the production of flavors and fragrances..

Isoamyl acetate has a fruity, banana-like flavor and is used as a flavoring agent in food and beverages. It is also used as a fragrance in cosmetics and personal care products. Isoamyl acetate is used as a solvent in the production of inks, paints, and adhesives. It is also used in the printing and dyeing industry..

Isoamyl acetate is a flammable liquid and should be stored in a cool, dry place. It should be kept away from heat and flame..

3D structure

Cartesian coordinates

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

2D drawing


Isoamyl Acetate MLFHJEHSLIIPHL-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Isoamyl Acetate


Molecule descriptors

IUPAC nameisoamyl acetate
InChI codeInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

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 nameisoamyl acetate
Molecular formulaC7H14O2
Molecular weight130.185
Melting point (ºC)-78
Boiling point (ºC)142
Density (g/cm3)0.876
Molar refractivity37.05
Topological polar surface area23.8

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.