Propyl Propionate

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

What is the Propyl Propionate?

The molecule Propyl Propionate presents a molecular formula of C6H12O2 and its IUPAC name is propyl propionate.

Propyl propionate is a molecule with the chemical formula C3H7CO2C3H7. It is a clear, colorless liquid with a slightly fruity odor. It is insoluble in water, but miscible with most organic solvents..

Propyl propionate is used as a food additive and as a propellant in aerosol cans. It is also used in the manufacture of plastics, resins, and adhesives..

The molecule is produced by the esterification of propionic acid and propanol..

Propyl propionate is a flammable liquid and should be stored in a cool, dry place..

3D structure

Cartesian coordinates

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

2D drawing

 

Propyl Propionate MCSINKKTEDDPNK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Propyl Propionate

 

Molecule descriptors

 
IUPAC namepropyl propionate
InChI codeInChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
InChI KeyMCSINKKTEDDPNK-UHFFFAOYSA-N
SMILESC(=O)(OCCC)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 namepropyl propionate
Molecular formulaC6H12O2
Molecular weight116.158
Melting point (ºC)-76
Boiling point (ºC)123
Density (g/cm3)0.880
Molar refractivity32.24
LogP1.3
Topological polar surface area46.2

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.