Furfural

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

What is the Furfural?

The molecule Furfural presents a molecular formula of C5H4O2 and its IUPAC name is furfural.

Furfural is an organic compound derived from biomass. It is a colourless liquid with a characteristic almond-like odour. It has a wide range of applications, including as a solvent, in the production of adhesives, and in the food and beverage industry..

Furfural is produced by the dehydration of carbohydrates, such as glucose, over a catalyst. The most common method of production uses a solid acid catalyst, such as sulfuric acid. The furfural is then extracted from the reaction mixture using a solvent, such as water..

Furfural has a range of applications in industry. It is used as a solvent in the production of adhesives, and in the food and beverage industry. It is also used in the production of plastics, resins, and dyes..

Furfural is a colourless liquid with a characteristic almond-like odour. It is insoluble in water, but soluble in organic solvents. It has a boiling point of 140°C and a melting point of -5°C..

Furfural is a flammable liquid and should be stored in a cool, dry place. It should be kept away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing

 

Furfural HYBBIBNJHNGZAN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Furfural

 

Molecule descriptors

 
IUPAC namefurfural
InChI codeInChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2
InChI KeyHYBBIBNJHNGZAN-UHFFFAOYSA-N
SMILESc1(occc1)C=O

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 namefurfural
Molecular formulaC5H4O2
Molecular weight96.0841
Melting point (ºC)-
Boiling point (ºC)162
Density (g/cm3)1.160
Molar refractivity24.10
LogP1.1
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.