Furfuryl Alcohol

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

What is the Furfuryl Alcohol?

The molecule Furfuryl Alcohol presents a molecular formula of C5H6O2 and its IUPAC name is furfuryl alcohol.

Furfuryl alcohol is an organic compound with the chemical formula C5H6O2. It is a clear liquid with a strong, unpleasant odor. Furfuryl alcohol is produced by the catalytic hydrogenation of furan..

Furan is a five-membered ring compound with the formula C4H4O. It is a colorless liquid with a sweet, musty odor. Furan is produced by the partial combustion of organic matter. It belongs in coal tar, crude oil, and gasoline..

Furfuryl alcohol is used as a raw material for the production of resins, adhesives, and coatings. It is also used as a solvent for oils, fats, and waxes. Furfuryl alcohol is a precursor to furan-based polymers..

Furfuryl alcohol is a flammable liquid and should be stored in a cool, dry place..

3D structure

Cartesian coordinates

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

2D drawing

 

Furfuryl Alcohol XPFVYQJUAUNWIW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Furfuryl Alcohol

 

Molecule descriptors

 
IUPAC namefurfuryl alcohol
InChI codeInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChI KeyXPFVYQJUAUNWIW-UHFFFAOYSA-N
SMILESc1(occc1)CO

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 namefurfuryl alcohol
Molecular formulaC5H6O2
Molecular weight98.0999
Melting point (ºC)-29
Boiling point (ºC)170
Density (g/cm3)1.140
Molar refractivity24.84
LogP0.8
Topological polar surface area17.1

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.