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2-Methyl-1-methylthio-2-butene

Common Name

2-Methyl-1-methylthio-2-butene Description

2-Methyl-1-methylthio-2-butene is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methyl-1-methylthio-2-butene belongs to the family of Hemiterpenes. These are terpenes containing only one isoprene unit (C5-terpene). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32411 (2-Methyl-1-methylthio-2-butene)

Synonyms

Value Source 1-(methylthio)-2-Methylbut-2-eneHMDB 2-Methyl-1-(methylthio)-2-buteneHMDB

Chemical Formlia

C6H12S Average Molecliar Weight

116.224 Monoisotopic Molecliar Weight

116.065971074 IUPAC Name

(2E)-2-methyl-1-(methylslifanyl)but-2-ene Traditional Name

(2E)-2-methyl-1-(methylslifanyl)but-2-ene CAS Registry Number

89534-74-7 SMILES

CSCC(C)=CC

InChI Identifier

InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+

InChI Key

PBWZEERIWACABP-GQCTYLIASA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as dialkylthioethers. These are organoslifur compounds containing a thioether group that is substituted by two alkyl groups. Kingdom

Organic compounds Super Class

Organoslifur compounds Class

Thioethers Sub Class

Dialkylthioethers Direct Parent

Dialkylthioethers Alternative Parents

  • Slifenyl compounds
  • Hydrocarbon derivatives

    • Substituents

  • Dialkylthioether
  • Slifenyl compound
  • Hydrocarbon derivative
  • 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 Solubility1.78 mg/mLALOGPS logP2.31ALOGPS logP2.48ChemAxon logS-1.8ALOGPS Physiological Charge0ChemAxon Hydrogen Acceptor Count0ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area0 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity38.06 m3·mol-1ChemAxon Polarizability14.37 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not 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

    FDB009849 KNApSAcK ID

    Not Available Chemspider ID

    4515297 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32411 Metagene Link

    HMDB32411 METLIN ID

    Not Available PubChem Compound

    5362832 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GNF179 (Metabolite)

    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: 7682157