ChemFOnt: Showing chemical card for Fur-2-aldehyde (CFc000333447)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:33 UTC

Chemfont ID

CFc000333447

Molecule Identification

Common Name

Fur-2-aldehyde

Definition

Furfural, also known as 2-furaldehyde or 2-furyl-methanal, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. It is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It is a colorless liquid, although commercial samples are often brown. It is a product of the dehydration of sugars, as occur in a variety of agricultural by-products, including corncobs, oat, wheat bran, and sawdust. Furfural was first isolated in 1821 by the German chemist Johann Wolfgang D√∂bereiner, who produced a small sample as a by-product of formic acid synthesis. Furfural dissolves readily in most polar organic solvents, but it is only slightly soluble in either water or alkanes.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Formylfuran	ChEBI
2-Furaldehyde	ChEBI
2-Furanaldehyde	ChEBI
2-Furancarbonal	ChEBI
2-Furyl-methanal	ChEBI
2-Furylcarboxaldehyde	ChEBI
Furaldehyde	ChEBI
2-Formyl furan	HMDB
2-Formylofuran	HMDB
2-Furaldehyde, 8ci	HMDB
2-Furancarboxyaldehyde	HMDB
2-Furfural	HMDB
2-Furfuraldehyde	HMDB
2-Furylaldehyde	HMDB
2-Furylaldehyde xypropane	HMDB
2-Furylmethanal	HMDB
a-Furfuraldehyde	HMDB
a-Furole	HMDB
alpha-Furfuraldehyde	HMDB
alpha-Furole	HMDB
FEMA 2489	HMDB
Fural	HMDB
Furale	HMDB
Furan-2-aldehyde	HMDB
Furan-2-carbaldehyde	HMDB
Furan-2-carboxaldehyde	HMDB
Furancarbonal	HMDB
Furfural	HMDB
Furfuraldehyde	HMDB
Furfurale	HMDB
Furfuralu	HMDB
Furfurol	HMDB
Furfurole	HMDB
Furfurylaldehyde	HMDB
Furol	HMDB
Furole	HMDB
Furyl-methanal	HMDB
2-Furancarboxaldehyde	ChEBI

Chemical Formula

C₅H₄O₂

Average Molecular Weight

96.0841

Monoisotopic Molecular Weight

96.021129372

IUPAC Name

furan-2-carbaldehyde

Traditional Name

bran oil

CAS Registry Number

98-01-1

SMILES

O=CC1=CC=CO1

InChI Identifier

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

InChI Key

HYBBIBNJHNGZAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

furans (CHEBI:34768 )
aldehyde (CHEBI:34768 )
a small molecule (CPD0-2357 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0032914)
Extracellular (HMDB: HMDB0032914)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0032914)
Urine (HMDB: HMDB0032914)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032914)

Source

Exogenous

Exogenous (HMDB: HMDB0032914)

Food

Food (HMDB: HMDB0032914)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)
Red wine (FooDB: FOOD00911)

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Not Available

Nutrient (HMDB: HMDB0032914)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.4 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.75	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.03 m³·mol⁻¹	ChemAxon
Polarizability	8.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon