Dimethyl Oxalate

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

What is the Dimethyl Oxalate?

The molecule Dimethyl Oxalate presents a molecular formula of C4H6O4 and its IUPAC name is dimethyl oxalate.

Dimethyl oxalate is a molecule composed of two carbon atoms and four oxygen atoms. The oxygen atoms are arranged in a linear fashion, with the two carbon atoms occupying the central positions. The molecule has a molecular weight of 106.09 g/mol and a boiling point of 104.0 °C..

Dimethyl oxalate is used in the production of dimethyl carbonate, which is used as a solvent and as a reagent in the production of other chemicals. It is also used in the production of inks, dyes, and adhesives..

Dimethyl oxalate is a clear, colorless liquid with a strong, unpleasant odor. It is corrosive and reacts violently with water. Dimethyl oxalate should be stored in a cool, well-ventilated area away from sources of ignition..

3D structure

Cartesian coordinates

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

2D drawing

 

Dimethyl Oxalate LOMVENUNSWAXEN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Dimethyl Oxalate

 

Molecule descriptors

 
IUPAC namedimethyl oxalate
InChI codeInChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChI KeyLOMVENUNSWAXEN-UHFFFAOYSA-N
SMILESC(=O)(C(=O)OC)OC

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 namedimethyl oxalate
Molecular formulaC4H6O4
Molecular weight118.088
Melting point (ºC)52
Boiling point (ºC)164
Density (g/cm3)1.148
Molar refractivity23.91
LogP-0.7
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.