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Identification
YMDB IDYMDB01459
Name2-furancarboxaldehyde
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-Furancarboxaldehyde, also known as 2-furaldehyde or a-furole, 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. 2-Furancarboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • 2-Formylfuran
  • 2-Furaldehyde
  • 2-Furanaldehyde
  • 2-Furancarbonal
  • 2-Furancarboxaldehyde (furfural)
  • 2-furancarboxyaldehyde
  • 2-Furankarbaldehyd
  • 2-Furfural
  • 2-Furfuraldehyde
  • 2-Furil-metanale
  • 2-Furyl-methanal
  • 2-Furylaldehyde
  • 2-Furylaldehyde xypropane
  • 2-Furylcarboxaldehyde
  • 2-Furylmethanal
  • 5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone
  • alpha-Furole
  • Cyclic aldehyde
  • Fural
  • Furaldehyde
  • Furale
  • furan-2-aldehyde
  • furan-2-carbaldehyde
  • Furancarbonal
  • furancarboxaldehyde (furfural)
  • Furfural
  • furfural (2-furancarboxaldehyde)
  • furfural * 2-Furancarboxaldehyde
  • Furfuraldehyde
  • Furfurale
  • Furfuralu
  • Furfurol
  • Furfurole
  • Furfurylaldehyde
  • Furol
  • Furole
  • Pyromucic aldehyde
  • Qo furfural
  • 2-Formyl furan
  • 2-Formylofuran
  • 2-Furaldehyde, 8ci
  • a-Furfuraldehyde
  • a-Furole
  • alpha-Furfuraldehyde
  • FEMA 2489
  • Furan-2-carboxaldehyde
  • Furyl-methanal
  • 2-Furancarboxaldehyde
CAS number98-01-1
WeightAverage: 96.0841
Monoisotopic: 96.021129372
InChI KeyHYBBIBNJHNGZAN-UHFFFAOYSA-N
InChIInChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
IUPAC Namefuran-2-carbaldehyde
Traditional IUPAC Namebran oil
Chemical FormulaC5H4O2
SMILESO=CC1=CC=CO1
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.
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
Physical Properties
StateLiquid
Charge0
Melting point-38.1 °C
Experimental Properties
PropertyValueReference
Water Solubility74.1 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]PhysProp
LogP0.41 [HANSCH,C ET AL. (1995)]PhysProp
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
AlmondFDB010897
BakedFDB010897
BreadFDB010897
FragrantFDB010897
SweetFDB010897
WoodyFDB010897
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
  • Castrillo, J. I., Zeef, L. A., Hoyle, D. C., Zhang, N., Hayes, A., Gardner, D. C., Cornell, M. J., Petty, J., Hakes, L., Wardleworth, L., Rash, B., Brown, M., Dunn, W. B., Broadhurst, D., O'Donoghue, K., Hester, S. S., Dunkley, T. P., Hart, S. R., Swainston, N., Li, P., Gaskell, S. J., Paton, N. W., Lilley, K. S., Kell, D. B., Oliver, S. G. (2007). "Growth control of the eukaryote cell: a systems biology study in yeast." J Biol 6:4.17439666
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID42593
HMDB IDHMDB0032914
Pubchem Compound ID7362
Kegg IDC14279
ChemSpider ID13863629
FOODB IDFDB010897
Wikipedia IDFurfural
BioCyc IDNot Available