Benzyl Methyl Ether

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

What is the Benzyl Methyl Ether?

The molecule Benzyl Methyl Ether presents a molecular formula of C8H10O and its IUPAC name is benzyl methyl ether.

Benzyl methyl ether is a colourless liquid with a sweet, floral aroma. It is used as a solvent and as a starting material for the manufacture of other chemicals..

Benzyl methyl ether is produced by the action of methanol on benzyl chloride in the presence of a catalyst..

The main use for benzyl methyl ether is as a solvent for paints, resins and varnishes. It is also used as a starting material for the manufacture of other chemicals, such as benzyl alcohol and benzaldehyde..

Benzyl methyl ether is a flammable liquid and should be kept away from heat and ignition sources. It should be stored in a cool, well-ventilated place..

3D structure

Cartesian coordinates

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

2D drawing

 

Benzyl Methyl Ether GQKZBCPTCWJTAS-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Benzyl Methyl Ether

 

Molecule descriptors

 
IUPAC namebenzyl methyl ether
InChI codeInChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3
InChI KeyGQKZBCPTCWJTAS-UHFFFAOYSA-N
SMILESc1(COC)ccccc1

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 namebenzyl methyl ether
Molecular formulaC8H10O
Molecular weight122.164
Melting point (ºC)-52
Boiling point (ºC)170
Density (g/cm3)0.966
Molar refractivity37.30
LogP1.8
Topological polar surface area20.2

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.