Methyl Propionate

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

What is the Methyl Propionate?

The molecule Methyl Propionate presents a molecular formula of C4H8O2 and its IUPAC name is methyl propionate.

Methyl propionate (also known as propylformate) is an organic compound with the chemical formula CH3CH2CO2CH3. It is a clear, colorless liquid with a slightly sweet odor. It is used as a solvent and as a food additive..

Methyl propionate is produced by the catalytic esterification of propionic acid and methanol..

The global production capacity for methyl propionate was estimated at 140,000 metric tons in 2014. The major producers of methyl propionate are BASF (Germany), Dow Chemical (US), and LyondellBasell (Netherlands)..

Methyl propionate is used as a solvent for paints, varnishes, lacquers, and inks. It is also used as a food additive..

Methyl propionate is a flammable liquid and should be stored in a cool, dry, well-ventilated area away from heat, sparks, and open flames..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Propionate RJUFJBKOKNCXHH-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Propionate

 

Molecule descriptors

 
IUPAC namemethyl propionate
InChI codeInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2
InChI KeyRJUFJBKOKNCXHH-UHFFFAOYSA-N
SMILESC(=O)(OC)CC

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 propionate
Molecular formulaC4H8O2
Molecular weight88.1051
Melting point (ºC)-88
Boiling point (ºC)79
Density (g/cm3)0.910
Molar refractivity22.63
LogP0.6
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.