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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:02 UTC
Update Date2019-07-23 06:31:22 UTC
HMDB IDHMDB0040055
Secondary Accession Numbers
  • HMDB40055
Metabolite Identification
Common NameEthyl 3-[(2-furanylmethyl)thio]propanoate
DescriptionEthyl 3-[(2-furanylmethyl)thio]propanoate, also known as ethyl 3-(furfurylthio)propionate or fema 3674, 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. Ethyl 3-[(2-furanylmethyl)thio]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 3-[(2-furanylmethyl)thio]propanoate is an animal, coffee, and garlic. Ethyl 3-propanoate is a flavouring ingredient with roasted, nutty-coffee taste at 10ppm.
Structure
Data?1563863482
Synonyms
ValueSource
Ethyl 3-[(2-furanylmethyl)thio]propanoic acidGenerator
Ethyl 3-((2-furanylmethyl)thio)propanoateHMDB
Ethyl 3-(furfurylthio)propionateHMDB
Ethyl beta-furfuryl-alpha-thiopropionateHMDB
FEMA 3674HMDB
Propanoic acid, 3-((2-furanylmethyl)thio)-, ethyl esterHMDB
Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl esterHMDB
Ethyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoic acidGenerator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoateGenerator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoic acidGenerator
Chemical FormulaC10H14O3S
Average Molecular Weight214.281
Monoisotopic Molecular Weight214.066365004
IUPAC Nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
Traditional Nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
CAS Registry Number94278-27-0
SMILES
CCOC(=O)CCSCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
InChI KeyZKCVVCLCYIXCOD-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Furan
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.4ALOGPS
logP1.86ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.45 m³·mol⁻¹ChemAxon
Polarizability23.35 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, Positivesplash10-001i-9400000000-ce11290e1a1a72834e38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1940000000-c4bb2ccce679117c635fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-4900000000-8169640973f7b3e98688Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-039e149563dc2cef6c9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2940000000-9712ba86d626fdd480acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-de92227b40a07c45d3eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-9300000000-cdd6e99a9aadc1661d33Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019742
KNApSAcK IDNot Available
Chemspider ID484157
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound556940
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .