Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2018-01-23 19:12:37 UTC
Primary IDFDB010904
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 2-furanpropionate
DescriptionPresent in rum. Flavouring ingredient. Ethyl 2-furanpropionate is found in alcoholic beverages.
CAS Number10031-90-0
Structure
Thumb
Synonyms
SynonymSource
Ethyl 2-furanpropionic acidGenerator
2-Furanpropanoic acid, ethyl esterHMDB
2-Furanpropionic acid, ethyl esterHMDB
2-Furanpropionic acid, ethyl ester (8ci)HMDB
Ethyl 2-furanpropanoateHMDB
ETHYL 3(2-furyl)propanoATEHMDB
Ethyl 3-(2-furyl)propanoateHMDB
Ethyl 3-(2-furyl)propionateHMDB
Ethyl 3-(alpha-furyl)propionateHMDB
Ethyl alpha-furyl)propionateHMDB
Ethyl beta-furylpropionateHMDB
Ethyl furan-2-propionateHMDB
Ethyl furfhydracrylateHMDB
Ethyl furfurylacetateHMDB
Ethyl furfurylhydracrylateHMDB
FEMA 2435HMDB
Ethyl 3-(furan-2-yl)propanoic acidGenerator
Ethyl 2-furanpropionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility2.11 g/LALOGPS
logP2.26ALOGPS
logP1.46ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.03 m³·mol⁻¹ChemAxon
Polarizability18.1 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O3
IUPAC nameethyl 3-(furan-2-yl)propanoate
InChI IdentifierInChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3
InChI KeyOWIWZQQFSTZZIG-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCC1=CC=CO1
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.27%; H 7.19%; O 28.54%DFC
Melting PointMp 24.5°DFC
Boiling PointBp4 94-98°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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9100000000-6760f5286591e7ce5525View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-55bacf7d7927c434b1a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-7900000000-9c818b208700258d4ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ot-9000000000-183c5554ccdd6c198665View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-1900000000-750b6842e20adb3d5422View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xs-5900000000-aafd5d00766665ad0753View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052n-9200000000-e54c46ff4077fa03632fView in MoNA
ChemSpider ID55373
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61450
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32921
CRC / DFC (Dictionary of Food Compounds) IDFTS34-C:FTS35-D
EAFUS ID1204
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025231
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
sweet
  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.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  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