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Showing Compound 2-Ethyl-4-(2-furanyl)-2-propenal (FDB017692)

Record Information
Version1.0
Creation date2010-04-08 22:13:15 UTC
Update date2023-11-20 06:03:52 UTC
Primary IDFDB017692
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number770-27-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
2-Furanacrolein, alpha-ethyl-biospider
Alpha-ethylfurylacroleinbiospider
Butanal, 2-(2-furanylmethylene)-biospider
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
Chemical FormulaC9H10O2
IUPAC name(2E)-2-(furan-2-ylmethylidene)butanal
InChI IdentifierInChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+
InChI KeyUCPFCQBLYDXPTR-SOFGYWHQSA-N
Isomeric SMILESCC\C(C=O)=C/C1=CC=CO1
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.98%; H 6.71%; O 21.31%DFC
Melting PointNot Available
Boiling PointBp 240°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-4-(2-furanyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-5900000000-cd8369f8e3a91334d35eSpectrum
Predicted GC-MS2-Ethyl-4-(2-furanyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-d0326ac3c490132a74e62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-7900000000-c826398169c91c18b3612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-83e205f11704b2ee81af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2e462b032790ca4652252016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-e63131658994a57ff4b82016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9400000000-f6b03158492f717e6f7c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-3900000000-0cb34a2f60e323c278f62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9200000000-1d10b96a67e75910af212021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyl-9100000000-b445a929b1313aab3ca02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-bb966aa7599fa9c722fc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9600000000-a5e7588b3fdc52d063e62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-6d383816de16a27f67be2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4940518
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435826
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38355
CRC / DFC (Dictionary of Food Compounds) IDKZB35-P:KZB35-P
EAFUS ID1421
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021941
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference