4-Methoxyphenyl Acetate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Methoxyphenyl Acetate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Methoxyphenyl Acetate?

The molecule 4-Methoxyphenyl Acetate presents a molecular formula of C9H10O3 and its IUPAC name is 4-methoxyphenyl acetate.

4-Methoxyphenyl acetate is a molecule with the chemical formula C8H8O3. It is a colorless liquid that is insoluble in water. It has a strong floral odor..

This molecule is used as a flavor and fragrance ingredient. It can be found in a variety of foods and perfumes. It has a sweet, floral smell..

4-Methoxyphenyl acetate is produced by the esterification of 4-methoxyphenol and acetic acid. This reaction is catalyzed by an acid..

4-Methoxyphenyl acetate can also be produced by the reaction of 4-methoxyphenol and sodium acetate in the presence of acetic anhydride..

The major uses for 4-methoxyphenyl acetate are as a flavor and fragrance ingredient. It is used in a variety of foods and perfumes..

4-Methoxyphenyl acetate is considered to be a safe ingredient when used as intended. The LD50 (oral, rat) is greater than 5,000 mg/kg..

4-Methoxyphenyl acetate is not known to be carcinogenic, mutagenic, or teratogenic. There is no evidence of reproductive toxicity..

This molecule should be stored in a cool, dry place. It should be kept away from heat and light..

3D structure

Cartesian coordinates

Geometry of 4-Methoxyphenyl Acetate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-Methoxyphenyl Acetate YAPCNXGBNRDBIW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Methoxyphenyl Acetate

 

Molecule descriptors

 
IUPAC name4-methoxyphenyl acetate
InChI codeInChI=1S/C7H12/c1-4-6-7(3)5-2/h1,7H,5-6H2,2-3H3
InChI KeyYAPCNXGBNRDBIW-UHFFFAOYSA-N
SMILESC(=O)(Oc1ccc(cc1)OC)C

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 name4-methoxyphenyl acetate
Molecular formulaC9H10O3
Molecular weight166.174
Melting point (ºC)32
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity44.43
LogP1.6
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.