Amyl Acetate

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

What is the Amyl Acetate?

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

Amyl acetate, also known as banana oil, is a clear, colorless liquid with a fruity aroma. It is used as a flavoring agent in food and beverages and as a fragrance in cosmetics and personal care products..

Amyl acetate is a synthetic compound made from the esterification of acetic acid and amyl alcohol. It is a volatile, flammable liquid with a boiling point of 77 degrees Celsius..

The main use of amyl acetate is as a flavor and fragrance ingredient in a wide variety of products. It is also used as a solvent in paints, varnishes, and lacquers..

Amyl acetate is considered to be a safe compound when used as intended. However, it can be harmful if inhaled or ingested in large quantities. If swallowed, amyl acetate can cause abdominal pain, vomiting, and diarrhea. Inhalation of high concentrations can cause irritation of the nose and throat, and central nervous system depression..

Amyl acetate is a flammable liquid and should be stored in a cool, dry place away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing


Amyl Acetate PGMYKACGEOXYJE-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Amyl Acetate


Molecule descriptors

IUPAC nameamyl acetate
InChI codeInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

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 nameamyl acetate
Molecular formulaC7H14O2
Molecular weight130.185
Melting point (ºC)-100
Boiling point (ºC)142
Density (g/cm3)0.876
Molar refractivity37.05
Topological polar surface area-

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.