Methyl Acetate

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

What is the Methyl Acetate?

The molecule Methyl Acetate presents a molecular formula of C3H6O2 and its IUPAC name is methyl acetate.

Methyl acetate is an organic compound with the chemical formula CH3COOCH3. It is a clear, colorless liquid with a fruity odor. It is produced naturally in small amounts by the fermentation of fruits and vegetables. Methyl acetate is also produced artificially, and is used as a solvent and as a food additive..

Methyl acetate is produced by the reaction of acetic acid and methanol. It is also a byproduct of the production of vinyl acetate, which is used to make polyvinyl chloride (PVC)..

Methyl acetate is a solvent for many plastics, resins, and oils. It is also used as a paint stripper and a degreaser. It is used in the production of adhesives, inks, and dyes. Methyl acetate is also used as a flavor ingredient in some foods..

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

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Acetate KXKVLQRXCPHEJC-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Acetate

 

Molecule descriptors

 
IUPAC namemethyl acetate
InChI codeInChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
InChI KeyKXKVLQRXCPHEJC-UHFFFAOYSA-N
SMILESC(=O)(OC)C

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 namemethyl acetate
Molecular formulaC3H6O2
Molecular weight74.0785
Melting point (ºC)-98
Boiling point (ºC)58
Density (g/cm3)0.930
Molar refractivity17.82
LogP0.2
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.