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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:48 UTC
Update Date2023-02-21 17:20:44 UTC
HMDB IDHMDB0031521
Secondary Accession Numbers
  • HMDB31521
Metabolite Identification
Common NameEthyl 2-mercaptopropionate
DescriptionEthyl 2-mercaptopropionate 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). Based on a literature review very few articles have been published on Ethyl 2-mercaptopropionate.
Structure
Data?1677000044
Synonyms
ValueSource
Ethyl 2-mercaptopropionic acidGenerator
Diethyl methyl(3-oxocyclohexyl)malonateHMDB
Ethyl 2-sulfanylpropanoic acidGenerator
Ethyl 2-sulphanylpropanoateGenerator
Ethyl 2-sulphanylpropanoic acidGenerator
Ethyl 2-mercaptopropanoic acidGenerator
Chemical FormulaC5H10O2S
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
IUPAC Nameethyl 2-sulfanylpropanoate
Traditional Nameethyl 2-sulfanylpropanoate
CAS Registry Number103616-07-5
SMILES
CCOC(=O)C(C)S
InChI Identifier
InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3
InChI KeyLXXNWCFBZHKFPT-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility7947 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.87 g/LALOGPS
logP1.61ALOGPS
logP1.07ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.48 m³·mol⁻¹ChemAxon
Polarizability13.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.75831661259
DarkChem[M-H]-122.92831661259
DeepCCS[M+H]+131.99830932474
DeepCCS[M-H]-129.85830932474
DeepCCS[M-2H]-165.88930932474
DeepCCS[M+Na]+140.74230932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-mercaptopropionateCCOC(=O)C(C)S1381.7Standard polar33892256
Ethyl 2-mercaptopropionateCCOC(=O)C(C)S972.4Standard non polar33892256
Ethyl 2-mercaptopropionateCCOC(=O)C(C)S955.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl 2-mercaptopropionate,1TMS,isomer #1CCOC(=O)C(C)S[Si](C)(C)C1153.3Semi standard non polar33892256
Ethyl 2-mercaptopropionate,1TMS,isomer #1CCOC(=O)C(C)S[Si](C)(C)C1123.6Standard non polar33892256
Ethyl 2-mercaptopropionate,1TBDMS,isomer #1CCOC(=O)C(C)S[Si](C)(C)C(C)(C)C1354.3Semi standard non polar33892256
Ethyl 2-mercaptopropionate,1TBDMS,isomer #1CCOC(=O)C(C)S[Si](C)(C)C(C)(C)C1340.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03g0-9100000000-bec006cdcb5b2db141c62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Positive-QTOFsplash10-000i-3900000000-a89b6d4c4ca717795a352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Positive-QTOFsplash10-000i-9300000000-567340df9836d09b8ce52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Positive-QTOFsplash10-0a4r-9000000000-6ad93d5ee8aba398445d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Negative-QTOFsplash10-001s-9500000000-934f3a27130435cb2d252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Negative-QTOFsplash10-000b-9200000000-4afa2be15ae1c98eb3732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Negative-QTOFsplash10-05a9-9100000000-a76f0fdf78f4d4f48cf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Positive-QTOFsplash10-06ri-9500000000-4738867d02ec6ef7ee762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Positive-QTOFsplash10-03di-9100000000-69c86fd3f4c99c2c4ce92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Positive-QTOFsplash10-03di-9000000000-801472196f1de52b744e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Negative-QTOFsplash10-0ab9-6900000000-af83178ea8e416957e8b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Negative-QTOFsplash10-001i-9100000000-8646fc9db42c3a4b41aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Negative-QTOFsplash10-0a59-9000000000-11fef718c2af971e79422021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB008122
KNApSAcK IDNot Available
Chemspider ID453329
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519709
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .