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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:39:21 UTC
Update Date2021-10-13 07:12:34 UTC
HMDB IDHMDB0038355
Secondary Accession Numbers
  • HMDB38355
Metabolite Identification
Common Name2-Ethyl-4-(2-furanyl)-2-propenal
Description2-Ethyl-4-(2-furanyl)-2-propenal 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 a cinnamon, leather, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethyl-4-(2-furanyl)-2-propenal.
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point140.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility951.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.250 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.28 g/LALOGPS
logP10(2.05) g/LALOGPS
logP10(1.88) g/LChemAxon
logS10(-2.1) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.26431661259
DarkChem[M-H]-131.34731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-5900000000-cd8369f8e3a91334d35e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 10V, Positive-QTOFsplash10-0udi-1900000000-d0326ac3c490132a74e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 20V, Positive-QTOFsplash10-0uxr-7900000000-c826398169c91c18b3612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 40V, Positive-QTOFsplash10-0udi-9100000000-83e205f11704b2ee81af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 10V, Negative-QTOFsplash10-0002-0900000000-2e462b032790ca4652252016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 20V, Negative-QTOFsplash10-0002-1900000000-e63131658994a57ff4b82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 40V, Negative-QTOFsplash10-00kr-9400000000-f6b03158492f717e6f7c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 10V, Positive-QTOFsplash10-0ue9-3900000000-0cb34a2f60e323c278f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 20V, Positive-QTOFsplash10-0f89-9200000000-1d10b96a67e75910af212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 40V, Positive-QTOFsplash10-0uyl-9100000000-b445a929b1313aab3ca02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 10V, Negative-QTOFsplash10-0002-1900000000-bb966aa7599fa9c722fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 20V, Negative-QTOFsplash10-014i-9600000000-a5e7588b3fdc52d063e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-(2-furanyl)-2-propenal 40V, Negative-QTOFsplash10-00kf-9200000000-6d383816de16a27f67be2021-09-24Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1021941
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.. .