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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:41 UTC
Update Date2019-07-23 06:12:06 UTC
HMDB IDHMDB0032921
Secondary Accession Numbers
  • HMDB32921
Metabolite Identification
Common NameEthyl 2-furanpropionate
DescriptionEthyl 2-furanpropionate, also known as ethyl 3(2-furyl)propanoATE or ethyl furfhydracrylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-furanpropionate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862326
Synonyms
ValueSource
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
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Nameethyl 3-(furan-2-yl)propanoate
Traditional Nameethyl 3-(furan-2-yl)propanoate
CAS Registry Number10031-90-0
SMILES
CCOC(=O)CCC1=CC=CO1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point24.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9100000000-6760f5286591e7ce5525Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-55bacf7d7927c434b1a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-7900000000-9c818b208700258d4ec8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ot-9000000000-183c5554ccdd6c198665Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-1900000000-750b6842e20adb3d5422Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xs-5900000000-aafd5d00766665ad0753Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052n-9200000000-e54c46ff4077fa03632fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB010904
KNApSAcK IDNot Available
Chemspider ID55373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61450
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.