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Methyl 3-(methylthio)butanoate

Common Name

Methyl 3-(methylthio)butanoate Description

Methyl 3-(methylthio)butanoate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl 3-(methylthio)butanoate belongs to the family of Thia Fatty Acids. These are fatty acid derivatives obtained by insertion of a slifur atom at specific positions in the chain. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32410 (Methyl 3-(methylthio)butanoate)

Synonyms

Not Available Chemical Formlia

C6H12O2S Average Molecliar Weight

148.223 Monoisotopic Molecliar Weight

148.055800318 IUPAC Name

methyl 3-(methylslifanyl)butanoate Traditional Name

methyl 3-(methylslifanyl)butanoate CAS Registry Number

207983-28-6 SMILES

COC(=O)CC(C)SC

InChI Identifier

InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3

InChI Key

HJJHJUWCICDDEL-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Fatty Acyls Sub Class

Fatty acid esters Direct Parent

Fatty acid methyl esters Alternative Parents

  • Methyl esters
  • Slifenyl compounds
  • Monocarboxylic acids and derivatives
  • Dialkylthioethers
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Dialkylthioether
  • Slifenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organoslifur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility4.46 mg/mLALOGPS logP1.32ALOGPS logP1.29ChemAxon logS-1.5ALOGPS pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity38.96 m3·mol-1ChemAxon Polarizability15.86 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009848 KNApSAcK ID

    Not Available Chemspider ID

    476874 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32410 Metagene Link

    HMDB32410 METLIN ID

    Not Available PubChem Compound

    547907 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GNF179

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 8020570