Methyl Phenoxyacetate

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

What is the Methyl Phenoxyacetate?

The molecule Methyl Phenoxyacetate presents a molecular formula of C9H10O3 and its IUPAC name is methyl phenoxyacetate.

Methylphenoxyacetate (MPA) is an organic compound with the chemical formula CH3OC6H4CO2CH3. It is a colorless liquid that is soluble in organic solvents..

MPA is used as an intermediate in the synthesis of pesticides, herbicides, and other chemicals. It is also used as a solvent for paints, resins, and inks..

MPA is a member of the class of phenoxyacetic acids, which are derivatives of phenoxyacetic acid. Other members of this class include phenoxyethanol and phenoxypropionic acid..

MPA is produced by the condensation of phenol and acetic acid..

Phenol is produced by the catalytic dehydrogenation of benzene. Benzene is produced by the catalytic dehydrogenation of toluene. Toluene is produced by the catalytic dehydrogenation of xylene..

Xylene is produced by the catalytic dehydrogenation of ethylbenzene. Ethylbenzene is produced by the catalytic dehydrogenation of styrene..

Styrene is produced by the catalytic dehydrogenation of ethylene. Ethylene is produced by the catalytic dehydrogenation of propylene..

Propylene is produced by the catalytic dehydrogenation of butylene. Butylene is produced by the catalytic dehydrogenation of butane..

Butane is produced by the catalytic dehydrogenation of methane. Methane is produced by the catalytic dehydrogenation of ethane..

Ethane is produced by the catalytic dehydrogenation of propane. Propane is produced by the catalytic dehydrogenation of butane..

Butane is produced by the catalytic dehydrogenation of methane. Methane is produced by the catalytic dehydrogenation of ethane..

Ethane is produced by the catalytic dehydrogenation of propane. Propane is produced by the catalytic dehydrogenation of butane..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Phenoxyacetate BZCKRPHEZOHHBK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Phenoxyacetate

 

Molecule descriptors

 
IUPAC namemethyl phenoxyacetate
InChI codeInChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChI KeyBZCKRPHEZOHHBK-UHFFFAOYSA-N
SMILESC(=O)(COc1ccccc1)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 namemethyl phenoxyacetate
Molecular formulaC9H10O3
Molecular weight166.174
Melting point (ºC)-
Boiling point (ºC)243
Density (g/cm3)1.150
Molar refractivity43.83
LogP1.2
Topological polar surface area26.3

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.