Dimethyl Isophthalate

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

What is the Dimethyl Isophthalate?

The molecule Dimethyl Isophthalate presents a molecular formula of C10H10O4 and its IUPAC name is dimethyl isophthalate.

Dimethyl isophthalate (DMI) is a molecule with the chemical formula C10H10O4. It is a white solid with a strong, unpleasant odor. It is insoluble in water but soluble in most organic solvents..

DMI is used as a plasticizer and as a intermediate in the production of other chemicals. It is also used as an insecticide..

DMI is produced by the reaction of isophthalic acid and methanol..

Isophthalic acid is a white solid with the chemical formula C8H4O4. It is a strong acid..

Methanol is a colorless liquid with the chemical formula CH3OH. It is also known as wood alcohol..

The reaction of isophthalic acid and methanol produces dimethyl isophthalate and water..

2 C8H4O4 + 10 CH3OH → 2 C10H10O4 + 8 H2O.

Dimethyl isophthalate is a white solid with a strong, unpleasant odor. It is insoluble in water but soluble in most organic solvents..

DMI is used as a plasticizer and as a intermediate in the production of other chemicals. It is also used as an insecticide..

3D structure

Cartesian coordinates

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

2D drawing

 

Dimethyl Isophthalate VNGOYPQMJFJDLV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Dimethyl Isophthalate

 

Molecule descriptors

 
IUPAC namedimethyl isophthalate
InChI codeInChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
InChI KeyVNGOYPQMJFJDLV-UHFFFAOYSA-N
SMILESC(=O)(c1cc(C(=O)OC)ccc1)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 isophthalate
Molecular formulaC10H10O4
Molecular weight194.184
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity49.00
LogP1.3
Topological polar surface area52.6

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.