Record Information
Version1.0
Creation date2010-04-08 22:12:58 UTC
Update date2015-07-20 23:36:31 UTC
Primary IDFDB017225
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 2-phenyl-3-furancarboxylate
DescriptionEthyl 2-phenyl-3-furancarboxylate, also known as 2-phenyl-3-carbethoxyfuran or fema 3468, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 2-phenyl-3-furancarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-phenyl-3-furancarboxylate is a cherry and fruity tasting compound.
CAS Number50626-02-3
Structure
Thumb
Synonyms
SynonymSource
Ethyl 2-phenyl-3-furancarboxylic acidGenerator
2-Phenyl-3-carbethoxyfuranHMDB
3-Furancarboxylic acid, 2-phenyl-, ethyl esterHMDB
Ethyl 2-phenyl-3-furoateHMDB
FEMA 3468HMDB
Ethyl 2-phenylfuran-3-carboxylic acidGenerator
Ethyl 2-phenyl-3-furancarboxylatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP3.53ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.36 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H12O3
IUPAC nameethyl 2-phenylfuran-3-carboxylate
InChI IdentifierInChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChI KeyVMAQXZDICAYJMS-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=C(OC=C1)C1=CC=CC=C1
Average Molecular Weight216.2326
Monoisotopic Molecular Weight216.07864425
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
  • Furan-3-carboxylic acid ester
  • Furan-3-carboxylic acid or derivatives
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.21%; H 5.59%; O 22.20%DFC
Melting PointNot Available
Boiling PointBp6 148-154°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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-45168a375add9d9ef930JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0690000000-02c03dc5e70b49cc865aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-1920000000-6fbc9cf3c1043d4bedf2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-8900000000-30893aa11591369b015eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1490000000-3014a850d5728edfe91eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-1940000000-e52f3c868c7e96f783e0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-2900000000-1ce386d011f673ad2ff8JSpectraViewer
ChemSpider ID55854
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62007
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38017
CRC / DFC (Dictionary of Food Compounds) IDGWZ83-F:KWO17-D
EAFUS ID3002
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036371
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
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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