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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:30 UTC
Update Date2019-07-23 06:25:52 UTC
HMDB IDHMDB0038176
Secondary Accession Numbers
  • HMDB38176
Metabolite Identification
Common Namealpha-Methyl-2-furanacrolein
Descriptionalpha-Methyl-2-furanacrolein is found in fats and oils. alpha-Methyl-2-furanacrolein is a flavouring ingredient. alpha-Methyl-2-furanacrolein is a constituent of roasted sesame seed oil.
Structure
Data?1563863152
Synonyms
ValueSource
2-FurfurylidenepropionaldehydeHMDB
2-Methyl-3-(2-furyl)-2-propenalHMDB
2-Methyl-3-(2-furyl)acroleinHMDB
2-Methyl-3-(2-furyl)propenalHMDB
2-Methyl-3-furanacroleinHMDB
2-Methyl-3-furylacroleinHMDB
3-(2-Furanyl)-2-methyl-2-propenalHMDB
3-(2-Furyl)methacrylaldehydeHMDB
a-Methyl-2-furanacrolein, 8ciHMDB
alpha-Methyl-beta-(2-furyl)acroleinHMDB
alpha-MethylfurylacroleinHMDB
FEMA 2704HMDB
Furfurylidene-2-propanalHMDB
Furfurylidine-2-propanalHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name(2E)-3-(furan-2-yl)-2-methylprop-2-enal
Traditional Name(2E)-3-(furan-2-yl)-2-methylprop-2-enal
CAS Registry Number874-66-8
SMILES
C\C(C=O)=C/C1=CC=CO1
InChI Identifier
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
InChI KeyZNBXZUKDRRRQJK-FNORWQNLSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.3 g/LALOGPS
logP1.52ALOGPS
logP1.43ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.88 m³·mol⁻¹ChemAxon
Polarizability14.14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-9600000000-3fe1c84f0c39517220ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b61436d7e8a39f301a5eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-4900000000-d9b77e393b42c10c3681JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-bfcb64bb8fbd9c76e616JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-9799933631d9734b6a31JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-ac737a6d04b31ebf3044JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-9400000000-3f441d0502e9636e04afJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017415
KNApSAcK IDNot Available
Chemspider ID4844882
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6210220
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .