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2-Methoxy-(3 or 5 or 6)-isopropylpyrazine

Common Name

2-Methoxy-(3 or 5 or 6)-isopropylpyrazine Description

2-Methoxy-(3 or 5 or 6)-isopropylpyrazine is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methoxy-(3 or 5 or 6)-isopropylpyrazine belongs to the family of Alkyl Aryl Ethers. These are organic compounds containing the alkyl aryl ether functional group with formlia R-O-R , where R is an alkyl group and R is an aryl group. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32381 (2-Methoxy-(3 or 5 or 6)-isopropylpyrazine)

Synonyms

Not Available Chemical Formlia

C8H12N2O Average Molecliar Weight

152.1937 Monoisotopic Molecliar Weight

152.094963016 IUPAC Name

2-(2-methylpropoxy)pyrazine Traditional Name

2-(2-methylpropoxy)pyrazine CAS Registry Number

93905-03-4 SMILES

CC(C)COC1=CN=CC=N1

InChI Identifier

InChI=1S/C8H12N2O/c1-7(2)6-11-8-5-9-3-4-10-8/h3-5,7H,6H2,1-2H3

InChI Key

QTGLHXAZBOTUIJ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formlia R-O-R , where R is an alkyl group and R is an aryl group. Kingdom

Organic compounds Super Class

Organooxygen compounds Class

Ethers Sub Class

Alkyl aryl ethers Direct Parent

Alkyl aryl ethers Alternative Parents

  • Pyrazines
  • Heteroaromatic compounds
  • Azacyclic compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Alkyl aryl ether
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • 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 Solubility79.6 mg/mLALOGPS logP1.85ALOGPS logP1.22ChemAxon logS-0.28ALOGPS pKa (Strongest Basic)0.31ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area35.01 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity42.27 m3·mol-1ChemAxon Polarizability16.6 Å3ChemAxon Number of Rings1ChemAxon 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

    • 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

    FDB009800 KNApSAcK ID

    Not Available Chemspider ID

    21165974 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32381 Metagene Link

    HMDB32381 METLIN ID

    Not Available PubChem Compound

    13256887 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Chlorhexidine (digluconate)

    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: 26909574