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Showing Compound Ethyl 2-furoate (FDB029783)

Record Information
Version1.0
Creation date2011-10-02 06:37:55 UTC
Update date2019-11-26 03:21:34 UTC
Primary IDFDB029783
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 2-furoate
DescriptionEthyl furoate, also known as ethyl furoic acid, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl furoate is a plum tasting compound. Ethyl furoate has been detected, but not quantified in, milk (cow). This could make ethyl furoate a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Ethyl furoic acidGenerator
Ethyl furan-2-carboxylic acidGenerator
Ethyl 2-furoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility13.2 g/LALOGPS
logP1.77ALOGPS
logP1.39ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.22 m³·mol⁻¹ChemAxon
Polarizability13.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8O3
IUPAC nameethyl furan-2-carboxylate
InChI IdentifierInChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChI KeyNHXSTXWKZVAVOQ-UHFFFAOYSA-N
Isomeric SMILES[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])[H]
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
Classification
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MSEthyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004s-9000000000-6f7d5fe63c82fa3e2f64Spectrum
Predicted GC-MSEthyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-eae95039bb7db44de9abSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-e447bba3c6a98ab6e05eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002k-9000000000-9a0ba3e4414dd3db991cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-16a9ecfb7b976863490eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9500000000-07ccc135226a48b2ee30Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kk-9000000000-892401db5a0f9ad6cfb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-9700000000-d65053ef7350d62f2e6fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-2169cbff9ddc09e0058cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9000000000-5061730c64bf36ea4b89Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-8900000000-08be8b3fda2618c5735eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-c2573eca7fa2cec4c9baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-746a1b5d4466d5e70606Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11980
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent ID11980
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
plum
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference