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Showing Compound Ethyl 3-[(2-furanylmethyl)thio]propanoate (FDB019742)

Record Information
Version1.0
Creation date2010-04-08 22:14:33 UTC
Update date2015-07-21 06:38:16 UTC
Primary IDFDB019742
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-[(2-furanylmethyl)thio]propanoate
DescriptionEthyl 3-[(2-furanylmethyl)thio]propanoate 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 animal, coffee, and garlic tasting compound. Based on a literature review very few articles have been published on Ethyl 3-[(2-furanylmethyl)thio]propanoate.
CAS Number94278-27-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
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
Chemical FormulaC10H14O3S
IUPAC nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
InChI IdentifierInChI=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
Isomeric SMILESCCOC(=O)CCSCC1=CC=CO1
Average Molecular Weight214.281
Monoisotopic Molecular Weight214.066365004
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.05%; H 6.58%; O 22.40%; S 14.96%DFC
Melting PointNot Available
Boiling PointBp 244°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd234 1.13DFC
Refractive Indexn23D 1.5060DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 3-[(2-furanylmethyl)thio]propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9400000000-ce11290e1a1a72834e38Spectrum
Predicted GC-MSEthyl 3-[(2-furanylmethyl)thio]propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1940000000-c4bb2ccce679117c635f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-4900000000-8169640973f7b3e986882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-039e149563dc2cef6c9c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2940000000-9712ba86d626fdd480ac2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-de92227b40a07c45d3ea2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-9300000000-cdd6e99a9aadc1661d332016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-5900000000-0821b7cb24bf5cd738de2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-ef1c174207b54ea7e0c92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdi-9100000000-d849e004d78e1b1df3602021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-4900000000-6ce271d26ca6fbc005ec2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-311d982e3ad62ce784f62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-64821c6bf4c76e76cb982021-09-24View Spectrum
NMRNot Available
ChemSpider ID484157
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID556940
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40055
CRC / DFC (Dictionary of Food Compounds) IDMCP88-Q:MCR03-X
EAFUS ID1206
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005511
SuperScent ID556940
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
animal
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfur
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  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