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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:41 UTC
Update Date2022-03-07 02:55:59 UTC
HMDB IDHMDB0038896
Secondary Accession Numbers
  • HMDB38896
Metabolite Identification
Common NameEthyl 2-(methyldithio)propionate
DescriptionEthyl 2-(methyldithio)propionate 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 2-(methyldithio)propionate is a fruity and sulfury tasting compound. Based on a literature review very few articles have been published on Ethyl 2-(methyldithio)propionate.
Structure
Data?1563863277
Synonyms
ValueSource
Ethyl 2-(methyldithio)propionic acidGenerator
FEMA 3834HMDB
Propanoic acid, 2-(methyldithio)-, ethyl esterHMDB
Ethyl 2-(methyldisulfanyl)propanoic acidGenerator
Ethyl 2-(methyldisulphanyl)propanoateGenerator
Ethyl 2-(methyldisulphanyl)propanoic acidGenerator
Chemical FormulaC6H12O2S2
Average Molecular Weight180.288
Monoisotopic Molecular Weight180.027871008
IUPAC Nameethyl 2-(methyldisulfanyl)propanoate
Traditional Nameethyl 2-(methyldisulfanyl)propanoate
CAS Registry Number23747-43-5
SMILES
CCOC(=O)C(C)SSC
InChI Identifier
InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3
InChI KeyDZOQRCWJNNRVPT-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
  • Dialkyldisulfide
  • Organic disulfide
  • Carboxylic acid ester
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • 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

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.758 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.76 g/LALOGPS
logP2.23ALOGPS
logP1.82ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.16 m³·mol⁻¹ChemAxon
Polarizability18.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.23731661259
DarkChem[M-H]-134.44931661259
DeepCCS[M+H]+148.48630932474
DeepCCS[M-H]-145.7230932474
DeepCCS[M-2H]-182.00730932474
DeepCCS[M+Na]+157.37130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-(methyldithio)propionateCCOC(=O)C(C)SSC1713.7Standard polar33892256
Ethyl 2-(methyldithio)propionateCCOC(=O)C(C)SSC1262.0Standard non polar33892256
Ethyl 2-(methyldithio)propionateCCOC(=O)C(C)SSC1285.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-(methyldithio)propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9800000000-c1ca5131118de6b69ee62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-(methyldithio)propionate 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-(methyldithio)propionate 10V, Positive-QTOFsplash10-001i-0900000000-653a10fab75d9cdccd942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 20V, Positive-QTOFsplash10-053r-9800000000-2b856cf961470e77e36a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 40V, Positive-QTOFsplash10-0a4j-9400000000-427528af7a4cee7a4fac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 10V, Negative-QTOFsplash10-0059-4900000000-a403d7b91bc8cf42df2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 20V, Negative-QTOFsplash10-0007-9200000000-37e99ed818a7a9bad8282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 40V, Negative-QTOFsplash10-0a70-9300000000-ab2cd7990eedaba9ef4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 10V, Positive-QTOFsplash10-0pc9-3900000000-84088c3e41399695af372021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 20V, Positive-QTOFsplash10-052r-9500000000-f0cca1e230ef3a7ee1322021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 40V, Positive-QTOFsplash10-0002-9000000000-216eb41118648c6436b72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 10V, Negative-QTOFsplash10-0udr-7900000000-41432e15226c8850434f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 20V, Negative-QTOFsplash10-0002-9000000000-96f0963c2db5ecd744302021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methyldithio)propionate 40V, Negative-QTOFsplash10-0a6r-9000000000-1e57aef44210b15465042021-09-25Wishart 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 IDFDB018359
KNApSAcK IDNot Available
Chemspider ID82153
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90972
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .