Record Information
Version1.0
Creation date2010-04-08 22:14:49 UTC
Update date2015-07-21 06:42:49 UTC
Primary IDFDB020142
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-mercaptopropanoic acid
DescriptionEthyl 3-mercaptopropanoic acid belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl 3-mercaptopropanoic acid is a meaty and skunk tasting compound. Based on a literature review very few articles have been published on Ethyl 3-mercaptopropanoic acid.
CAS Number5466-06-8
Structure
Thumb
Synonyms
SynonymSource
Ethyl 3-mercaptopropanoateGenerator
ETHYL 3-mercaptopropionATEHMDB
Ethyl 3-sulfanylpropanoateHMDB
FEMA 3677HMDB
GabitrilHMDB
N-(4,4-Di(3-methylthien-2-yl)but-3-enyl)nipecotic acidHMDB
TiagabineHMDB
Tiagabine, (S)-isomerHMDB
Ethyl 3-sulfanylpropanoic acidGenerator
Ethyl 3-sulphanylpropanoateGenerator
Ethyl 3-sulphanylpropanoic acidGenerator
Ethyl 3-mercaptopropionatedb_source
Predicted Properties
PropertyValueSource
Water Solubility6.36 g/LALOGPS
logP1.3ALOGPS
logP0.95ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.59 m³·mol⁻¹ChemAxon
Polarizability14.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O2S
IUPAC nameethyl 3-sulfanylpropanoate
InChI IdentifierInChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
InChI KeyCJQWLNNCQIHKHP-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCS
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
Classification
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 44.75%; H 7.51%; O 23.84%; S 23.89%DFC
Melting PointNot Available
Boiling PointBp10 75-76°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 Indexn20D 1.4570DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 3-mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ri-9000000000-cc25ba752087973179c1Spectrum
Predicted GC-MSEthyl 3-mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4900000000-ba8f0a1abf5b21d09220Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-fad721a4629b0edaa1d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvj-9000000000-c8b8fce24a6a39fc6ff9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9400000000-0d293bd0392f9e55664dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001s-9200000000-04ddea1b2dc563f19f04Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b95e97f1c01700c7319aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9400000000-991bb1bcf891030ea4baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mr-9000000000-7e4c3cc4dfe28c6a09e8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-0cbd416144e663f12f6fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9200000000-d2012e02c37cb2858e9aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-3cb5d4977cc0850d70daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-0367ba1e07f258475c80Spectrum
NMRNot Available
ChemSpider ID20324
ChEMBL IDCHEMBL3234723
KEGG Compound IDNot Available
Pubchem Compound ID21625
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40410
CRC / DFC (Dictionary of Food Compounds) IDDCH64-X:MKV92-V
EAFUS ID1251
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037391
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
skunk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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