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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:39:21 UTC
Update Date2019-07-23 06:26:23 UTC
HMDB IDHMDB0038355
Secondary Accession Numbers
  • HMDB38355
Metabolite Identification
Common Name2-Ethyl-4-(2-furanyl)-2-propenal
Description2-Ethyl-4-(2-furanyl)-2-propenal, also known as 2-(2-furanylmethylene)-butanal or 2-furfurylidene butyraldehyde, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Ethyl-4-(2-furanyl)-2-propenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethyl-4-(2-furanyl)-2-propenal is a cinnamon, leather, and spicy tasting compound. Outside of the human body,.
Structure
Data?1563863183
Synonyms
ValueSource
2-(2-Furanylmethylene)-butanalHMDB
2-(2-Furanylmethylene)butanalHMDB
2-Ethyl-3-(2-furyl)acrylaldehydeHMDB
2-Ethyl-3-furyl-2-propenalHMDB
2-Ethyl-3-furylacroleinHMDB
2-Furfurylidene butyraldehydeHMDB
2-FurfurylidenebutyraldehydeHMDB
2-FurfurylidinebutyraldehydeHMDB
3-Furyl-2-ethyl-2-propenalHMDB
3-Furyl-2-ethylacroleinHMDB
a-Ethyl-b-2-furylacroleinHMDB
alpha-Ethyl-2-furanacroleinHMDB
alpha-EthylfurylacroleinHMDB
FEMA 2492HMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name(2E)-2-(furan-2-ylmethylidene)butanal
Traditional Name(2E)-2-(furan-2-ylmethylidene)butanal
CAS Registry Number770-27-4
SMILES
CC\C(C=O)=C/C1=CC=CO1
InChI Identifier
InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+
InChI KeyUCPFCQBLYDXPTR-SOFGYWHQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds 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

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 Solubility1.28 g/LALOGPS
logP2.05ALOGPS
logP1.88ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.48 m³·mol⁻¹ChemAxon
Polarizability15.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-5900000000-cd8369f8e3a91334d35eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-d0326ac3c490132a74e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-7900000000-c826398169c91c18b361Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-83e205f11704b2ee81afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2e462b032790ca465225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-e63131658994a57ff4b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9400000000-f6b03158492f717e6f7cSpectrum
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
FooDB IDFDB017692
KNApSAcK IDNot Available
Chemspider ID4940518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435826
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .