4-Ethoxybenzyl Alcohol

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

What is the 4-Ethoxybenzyl Alcohol?

The molecule 4-Ethoxybenzyl Alcohol presents a molecular formula of C9H12O2 and its IUPAC name is 4-ethoxybenzyl alcohol.

4-Ethoxybenzyl alcohol is a molecule with the chemical formula C8H10O2. It is a clear, colorless liquid with a characteristic odor. It is insoluble in water, but soluble in most organic solvents. It is used as a solvent and as a starting material for the synthesis of other chemicals..

4-Ethoxybenzyl alcohol is produced by the catalytic oxidation of toluene. It is also produced by the reaction of ethylbenzene and ethylene oxide in the presence of a catalyst..

4-Ethoxybenzyl alcohol is used as a solvent for paints, varnishes, and lacquers. It is also used as a starting material for the synthesis of other chemicals, including 4-ethoxybenzaldehyde and 4-ethoxybenzyl chloride..

Health and safety.

4-Ethoxybenzyl alcohol is a flammable liquid and vapor. It can be harmful if inhaled or swallowed. It can cause skin and eye irritation..

3D structure

Cartesian coordinates

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

2D drawing

 

4-Ethoxybenzyl Alcohol UKFLLQIRBABMKF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Ethoxybenzyl Alcohol

 

Molecule descriptors

 
IUPAC name4-ethoxybenzyl alcohol
InChI codeInChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChI KeyUKFLLQIRBABMKF-UHFFFAOYSA-N
SMILESc1(ccc(cc1)CO)OCC

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-ethoxybenzyl alcohol
Molecular formulaC9H12O2
Molecular weight152.19
Melting point (ºC)27
Boiling point (ºC)273
Density (g/cm3)-
Molar refractivity43.87
LogP1.6
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.