Record Information
Version1.0
Creation date2010-04-08 22:06:08 UTC
Update date2020-09-17 15:35:10 UTC
Primary IDFDB004219
Secondary Accession Numbers
  • FDB010897
Chemical Information
FooDB NameFur-2-aldehyde
DescriptionFurfural, 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 Döbereiner, 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-FormylfuranChEBI
2-FuraldehydeChEBI
2-FuranaldehydeChEBI
2-FurancarbonalChEBI
2-Furyl-methanalChEBI
2-FurylcarboxaldehydeChEBI
FuraldehydeChEBI
2-Formyl furanHMDB
2-FormylofuranHMDB
2-Furaldehyde, 8ciHMDB
2-FurancarboxyaldehydeHMDB
2-FurfuralHMDB
2-FurfuraldehydeHMDB
2-FurylaldehydeHMDB
2-Furylaldehyde xypropaneHMDB
2-FurylmethanalHMDB
a-FurfuraldehydeHMDB
a-FuroleHMDB
alpha-FurfuraldehydeHMDB
alpha-FuroleHMDB
FEMA 2489HMDB
FuralHMDB
FuraleHMDB
Furan-2-aldehydeHMDB
Furan-2-carbaldehydeHMDB
Furan-2-carboxaldehydeHMDB
FurancarbonalHMDB
FurfuralHMDB
FurfuraldehydeHMDB
FurfuraleHMDB
FurfuraluHMDB
FurfurolHMDB
FurfuroleHMDB
FurfurylaldehydeHMDB
FurolHMDB
FuroleHMDB
Furyl-methanalHMDB
2-FurancarboxaldehydeChEBI
Predicted Properties
PropertyValueSource
Water Solubility15.4 g/LALOGPS
logP0.43ALOGPS
logP0.75ChemAxon
logS-0.79ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.03 m³·mol⁻¹ChemAxon
Polarizability8.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H4O2
IUPAC namefuran-2-carbaldehyde
InChI IdentifierInChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyHYBBIBNJHNGZAN-UHFFFAOYSA-N
Isomeric SMILESO=CC1=CC=CO1
Average Molecular Weight96.0841
Monoisotopic Molecular Weight96.021129372
Classification
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-000b-9000000000-cd9428558cbd2156d088Spectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-316042e81451a85c85c7Spectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-c11251a363a8758eff6fSpectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-34f068d9c1909d5f383cSpectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-000b-9000000000-0ba2bcde82e913fd4d05Spectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-316042e81451a85c85c7Spectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-c11251a363a8758eff6fSpectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-34f068d9c1909d5f383cSpectrum
GC-MSFur-2-aldehyde, non-derivatized, GC-MS Spectrumsplash10-000b-9000000000-0ba2bcde82e913fd4d05Spectrum
Predicted GC-MSFur-2-aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-6a50101e12b2852abfe7Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-0002-9000000000-34878f09e7d18412233fSpectrum
MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-0002-9000000000-bb81928ea0c2d7f88664Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0002-9000000000-90b37a6cd63355b3a713Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-00kb-9000000000-317bc9f8152533afdd52Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-00kb-9000000000-a11f00c420760e9640e0Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-014m-9000000000-52b42b52d2b2e640a495Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-014m-9000000000-b52b7726258822afc225Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-51503229d4632a8e7416Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-6ae7dc2ce8bff7c66af8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9000000000-37485ba5d1e4b146d772Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a1565672c6279cb40dc9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d2ca5fa431fe1ddfe8d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-66f1badd4a3cbb2a48c3Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDFUR-2-ALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).