Record Information
Version1.0
Creation date2011-03-30 21:41:59 UTC
Update date2015-07-21 06:55:47 UTC
Primary IDFDB021759
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Mercaptopropanoic acid
Description3-Mercaptopropanoic acid, also known as 3-thiolpropanoate or 3-thiohydracrylic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 3-Mercaptopropanoic acid exists in all living organisms, ranging from bacteria to humans. 3-Mercaptopropanoic acid is a roasted and sulfurous tasting compound. Based on a literature review very few articles have been published on 3-Mercaptopropanoic acid.
CAS Number107-96-0
Structure
Thumb
Synonyms
SynonymSource
2-Mercaptoethanecarboxylic acidChEBI
3-Mercaptopropionic acidChEBI
3-Thiohydracrylic acidChEBI
3-Thiolpropanoic acidChEBI
3-Thiopropanoic acidChEBI
3-Thiopropionic acidChEBI
3MPAChEBI
beta-Mercaptopropionic acidChEBI
beta-Thiopropionic acidChEBI
2-MercaptoethanecarboxylateGenerator
3-MercaptopropionateGenerator
3-ThiohydracrylateGenerator
3-ThiolpropanoateGenerator
3-ThiopropanoateGenerator
3-ThiopropionateGenerator
b-MercaptopropionateGenerator
b-Mercaptopropionic acidGenerator
beta-MercaptopropionateGenerator
Β-mercaptopropionateGenerator
Β-mercaptopropionic acidGenerator
b-ThiopropionateGenerator
b-Thiopropionic acidGenerator
beta-ThiopropionateGenerator
Β-thiopropionateGenerator
Β-thiopropionic acidGenerator
3-MercaptopropanoateGenerator
3-Mercaptopropanoic acid, 9ciHMDB
Thiohydracrylic acidHMDB
3 Mercaptopropanoic acidMeSH, HMDB
Acid, 3-mercaptopropionicMeSH, HMDB
3 Mercaptopropionic acidMeSH, HMDB
Acid, 3-mercaptopropanoicMeSH, HMDB
beta MercaptopropionateMeSH, HMDB
3-Mercaptopropanoic acid, 9CIdb_source
β-mercaptopropionateGenerator
β-mercaptopropionic acidGenerator
β-thiopropionateGenerator
β-thiopropionic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility15.5 g/LALOGPS
logP0.34ALOGPS
logP0.45ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)4.57ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.07 m³·mol⁻¹ChemAxon
Polarizability10.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H6O2S
IUPAC name3-sulfanylpropanoic acid
InChI IdentifierInChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
InChI KeyDKIDEFUBRARXTE-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCS
Average Molecular Weight106.144
Monoisotopic Molecular Weight106.008850126
Classification
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionCryst.DFC
Mass CompositionC 33.95%; H 5.70%; O 30.15%; S 30.21%DFC
Melting PointMp 16.8°DFC
Boiling PointNot Available
Experimental Water SolubilitySol. H2O, EtOH, Et2ODFC
Experimental logPNot Available
Experimental pKapKa1 4.38; pKa2 10.38 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4920DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Mercaptopropanoic acid, non-derivatized, GC-MS Spectrumsplash10-0bvi-9200000000-f1549c9afaebf551db48Spectrum
GC-MS3-Mercaptopropanoic acid, non-derivatized, GC-MS Spectrumsplash10-0bvi-9200000000-f1549c9afaebf551db48Spectrum
Predicted GC-MS3-Mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0c00-9100000000-ebbe3d6e9a3cd5dacb05Spectrum
Predicted GC-MS3-Mercaptopropanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-022i-9300000000-b4c5434a05a98da57b44Spectrum
Predicted GC-MS3-Mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9600000000-b224679480650ede86bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c09-9200000000-50e01f5872a90253cbe3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i0-9000000000-53d62f29be351ebdff1dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-9700000000-c55f06c1c84faab1c569Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9500000000-3c6f4ec5b0a6bc81b3fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-0d7fd3526d8ad4ed3adeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9100000000-3962af5fc221a65bdb47Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-2b094d0504d49a36fb10Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-730713f50ba822d0bf9cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-5b4a9b8fa37acba04a91Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-942ac689538269d6ca7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7bSpectrum
NMRNot Available
ChemSpider ID6267
ChEMBL IDCHEMBL358697
KEGG Compound IDNot Available
Pubchem Compound ID6514
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41604
CRC / DFC (Dictionary of Food Compounds) IDDCH64-X:DCH64-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDMPT
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1191161
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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