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(1-Methylethenyl)pyrazine

July 21, 2017
Common Name

(1-Methylethenyl)pyrazine Description

(1-Methylethenyl)pyrazine is found in animal foods. (1-Methylethenyl)pyrazine is a flavouring ingredient. (1-Methylethenyl)pyrazine is present in roasted sesame seed, roasted coffee beans, roasted peanut, Oolong tea, cooked beef, fried chicken, roasted cocoa beans, tortilla chips and fermented soybeans. (1-Methylethenyl)pyrazine is a maillard product. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB37134 ((1-Methylethenyl)pyrazine)

Synonyms

Value Source (1-Methylethenyl)-prazineHMDB (1-Methylethenyl)-pyrazineHMDB 1-MethylethenylpyrazineHMDB 2-(1-Methylethenyl)-pyrazineHMDB 2-(1-Methylvinyl)pyrazineHMDB 2-(alpha-Methylvinyl)pyrazineHMDB 2-Isopropenyl-1,4-diazineHMDB 2-IsopropenylpyrazineHMDB FEMA 3296HMDB IsopropenylpyrazineHMDB Isopropenylpyrazine, 8ciHMDB

Chemical Formlia

C7H8N2 Average Molecliar Weight

120.1518 Monoisotopic Molecliar Weight

120.068748266 IUPAC Name

2-(prop-1-en-2-yl)pyrazine Traditional Name

2-(prop-1-en-2-yl)pyrazine CAS Registry Number

38713-41-6 SMILES

CC(=C)C1=CN=CC=N1

InChI Identifier

InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

InChI Key

JMKUTMOIKCXELD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Diazines Direct Parent

Pyrazines Alternative Parents

  • Heteroaromatic compounds
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Flavoring Agent

    • 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 Solubility42.1 mg/mLALOGPS logP0.73ALOGPS logP0.96ChemAxon logS-0.46ALOGPS pKa (Strongest Basic)0.79ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area25.78 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity35.34 m3·mol-1ChemAxon Polarizability12.9 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

    FDB016129 KNApSAcK ID

    Not Available Chemspider ID

    56622 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB37134 Metagene Link

    HMDB37134 METLIN ID

    Not Available PubChem Compound

    62897 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Cucurbitacin B

    References Synthesis Reference Not 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.. .

    PMID: 19484131

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