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Showing Compound 2-Methyl-3-vinylpyrazine (FDB019671)

Record Information
Version1.0
Creation date2010-04-08 22:14:30 UTC
Update date2015-07-21 06:37:37 UTC
Primary IDFDB019671
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-3-vinylpyrazine
Description2-Methyl-3-vinylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines 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. Based on a literature review very few articles have been published on 2-Methyl-3-vinylpyrazine.
CAS Number25058-19-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ethenyl-3-methyl-pyrazineHMDB
2-Ethenyl-3-methylpyrazine, 9ciHMDB
3-Methyl-2-vinylpyrazineHMDB
2-ethenyl-3-methyl-pyrazinebiospider
2-Ethenyl-3-methylpyrazine, 9CIdb_source
3-methyl-2-vinylpyrazinebiospider
Predicted Properties
PropertyValueSource
Water Solubility43.2 g/LALOGPS
logP0.99ALOGPS
logP0.64ChemAxon
logS-0.44ALOGPS
pKa (Strongest Basic)1.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.57 m³·mol⁻¹ChemAxon
Polarizability12.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8N2
IUPAC name2-ethenyl-3-methylpyrazine
InChI IdentifierInChI=1S/C7H8N2/c1-3-7-6(2)8-4-5-9-7/h3-5H,1H2,2H3
InChI KeyQNTVHLKUWSRHIO-UHFFFAOYSA-N
Isomeric SMILESCC1=C(C=C)N=CC=N1
Average Molecular Weight120.1518
Monoisotopic Molecular Weight120.068748266
Classification
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.97%; H 6.71%; N 23.31%DFC
Melting PointNot Available
Boiling PointBp13 66-67°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-3-vinylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9400000000-5cc2c1877401ffc82926Spectrum
Predicted GC-MS2-Methyl-3-vinylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-3-vinylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-c43516152687a4f10215Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-ca07730e8dcd300e50c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i09-9000000000-f8f028c6e320593cade4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-4fa72b7cc88150258ddbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-8c2e58a745f11c547bc8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-9300000000-8c1d39fa1c4d72c4c967Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-737c472e0ce46342227eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9000000000-273cb678eb865b0d6c52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-9000000000-0209db75f592f8708a4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-2ef8f5db42b3219ef606Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-9700000000-e8d4411c9f7e697479cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-498fe1da4eed7f6a07e1Spectrum
NMRNot Available
ChemSpider ID1246042
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1514205
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39989
CRC / DFC (Dictionary of Food Compounds) IDMCP72-H:MCP72-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference