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Identification
YMDB IDYMDB01435
Name5-methyl-2-furancarboxaldehyde
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural or 2-formyl-5-methylfuran, 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. 5-Methyl-2-furancarboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • 2-Formyl-5-methylfuran
  • 2-Furaldehyde, 5-methyl-
  • 2-Methyl-5-formylfuran
  • 5-ethyl-2-furfural
  • 5-methyIfurfural
  • 5-Methyl-2-furaldehyde
  • 5-methyl-2-furanaldehyde
  • 5-Methyl-2-furancarbaldehyde
  • 5-Methyl-2-furancarboxaldehyde (5-methylfurfural)
  • 5-Methyl-2-furancarboxyaldehyde
  • 5-Methyl-2-furfural
  • 5-methylfuran-2-carbaldehyde
  • 5-Methylfurfural
  • 5-Methylfurfuraldehyde
  • Furfural, 5-methyl-
  • Methyl-5-furfural
  • 5-Methyl furfural
  • 5-Methyl-2-furfuraldehyde
  • 5-Methyl-furfural
  • 5-Methylfuran-2-al
  • alpha-Methylfurfural
  • FEMA 2702
  • Methylfurfural
CAS number620-02-0
WeightAverage: 110.1106
Monoisotopic: 110.036779436
InChI KeyOUDFNZMQXZILJD-UHFFFAOYSA-N
InChIInChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
IUPAC Name5-methylfuran-2-carbaldehyde
Traditional IUPAC Name5-methylfurfural
Chemical FormulaC6H6O2
SMILESCC1=CC=C(O1)C=O
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
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogP0.67 [SANGSTER (1994)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP0.69ALOGPS
logP0.95ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.18 m³·mol⁻¹ChemAxon
Polarizability11.1 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
AlmondFDB010991
Burnt sugarFDB010991
CaramelFDB010991
MapleFDB010991
SpiceFDB010991
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 - CI-B (Non-derivatized)splash10-03di-0900000000-a5a13e591b36b86e11b6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0nmi-8900000000-5ccf71472dd6f90fd628JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ik9-9500000000-a4ea6639be196a5f2f38JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-114i-9700000000-9e971b7e848b7697026fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-03di-0900000000-a5a13e591b36b86e11b6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0nmi-8900000000-5ccf71472dd6f90fd628JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ik9-9500000000-a4ea6639be196a5f2f38JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-114i-9700000000-9e971b7e848b7697026fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-9400000000-5c85af2fdb6928c0e667JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c63b19ba1fb01c3f73c7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-e191ecce20ba1f4b3c42JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-c8cb53cf4ecdff620947JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8e0efc57ee7fbf5bb4bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-776db841f073bbf3d98fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9000000000-ee3f66e726955f16f50dJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0nmi-8900000000-ebe250fc2bb6f6b2db63JSpectraViewer | 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
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID27594
HMDB IDHMDB0033002
Pubchem Compound ID12097
Kegg IDC11115
ChemSpider ID11600
FOODB IDFDB010991
Wikipedia IDNot Available
BioCyc IDNot Available