Record Information
Version1.0
Creation date2010-04-08 22:08:33 UTC
Update date2018-05-28 23:23:19 UTC
Primary IDFDB009396
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-mercaptobutyrate
DescriptionEthyl 3-mercaptobutyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 3-mercaptobutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number156472-94-5
Structure
Thumb
Synonyms
SynonymSource
Ethyl 3-mercaptobutyric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.86 g/LALOGPS
logP1.91ALOGPS
logP1.26ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.06 m³·mol⁻¹ChemAxon
Polarizability15.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O2S
IUPAC nameethyl 3-sulfanylbutanoate
InChI IdentifierInChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3
InChI KeyFPBCNQQYLDBWMH-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC(C)S
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
Classification
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 Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 3-mercaptobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fb9-9400000000-956059084afdf70c4036Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2900000000-b9f1f260db86906d1c4aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr2-9800000000-5509fbe3057d8558fb0aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar3-9000000000-2ce8e2878aea5e702f0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-75d8b0a23ec4296d3b70Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-9800000000-0975189185c06b7adef7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-9100000000-985715533a949af4cddaSpectrum
NMRNot Available
ChemSpider ID8009717
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9833996
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32271
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1248
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1584261
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
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sour
  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