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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
AlmondFDB004219
BakedFDB004219
BreadFDB004219
FragrantFDB004219
SweetFDB004219
WoodyFDB004219
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-316042e81451a85c85c7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9000000000-c11251a363a8758eff6fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-34f068d9c1909d5f383cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000b-9000000000-0ba2bcde82e913fd4d05JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-316042e81451a85c85c7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9000000000-c11251a363a8758eff6fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-34f068d9c1909d5f383cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000b-9000000000-0ba2bcde82e913fd4d05JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-6a50101e12b2852abfe7JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-0002-9000000000-34878f09e7d18412233fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-0002-9000000000-bb81928ea0c2d7f88664JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0002-9000000000-90b37a6cd63355b3a713JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-00kb-9000000000-317bc9f8152533afdd52JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-00kb-9000000000-a11f00c420760e9640e0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-014m-9000000000-52b42b52d2b2e640a495JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-014m-9000000000-b52b7726258822afc225JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-51503229d4632a8e7416JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-6ae7dc2ce8bff7c66af8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9000000000-37485ba5d1e4b146d772JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a1565672c6279cb40dc9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d2ca5fa431fe1ddfe8d8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-66f1badd4a3cbb2a48c3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9000000000-bffafd7e090b1e7ae006JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-9000000000-f03c5ae1ad84267c5224JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-5bff23ef9581cf808020JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-aa96dfa89323c18d10ffJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-df6e1dec3ae5478c74e2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9000000000-02cbdb4362802babbabaJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-000b-9000000000-cd9428558cbd2156d088JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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 IDFDB004219
Wikipedia IDFurfural
BioCyc IDNot Available