Dimethyl Phthalate

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

What is the Dimethyl Phthalate?

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

Dimethyl phthalate is a colorless, oily liquid with a faint, disagreeable odor. It is a common ingredient in many household products, including cosmetics, cleaning products, and pesticides..

Dimethyl phthalate is used as a plasticizer, a substance added to materials to increase their flexibility, transparency, durability, and longevity. It is also used as a solvent in many household and industrial products, including paint thinners, adhesives, and cleaning agents..

The health effects of dimethyl phthalate are not well understood. Studies in animals have shown that exposure to high levels of dimethyl phthalate can damage the liver, kidneys, and lungs. Some studies in humans have suggested that exposure to dimethyl phthalate may be linked to reproductive problems, including reduced sperm count and increased risk of miscarriage..

The European Union has banned the use of dimethyl phthalate in cosmetics and children's toys. The United States has not placed any restrictions on the use of dimethyl phthalate..

3D structure

Cartesian coordinates

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

2D drawing

 

Dimethyl Phthalate NIQCNGHVCWTJSM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Dimethyl Phthalate

 

Molecule descriptors

 
IUPAC namedimethyl phthalate
InChI codeInChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
InChI KeyNIQCNGHVCWTJSM-UHFFFAOYSA-N
SMILESc1(c(C(=O)OC)cccc1)C(=O)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 phthalate
Molecular formulaC10H10O4
Molecular weight194.184
Melting point (ºC)2
Boiling point (ºC)282
Density (g/cm3)1.190
Molar refractivity49.00
LogP1.3
Topological polar surface area12.0

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.