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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:48 UTC
Update Date2019-07-23 06:23:02 UTC
HMDB IDHMDB0037134
Secondary Accession Numbers
  • HMDB37134
Metabolite Identification
Common Name(1-Methylethenyl)pyrazine
Description(1-Methylethenyl)pyrazine, also known as 2-isopropenylpyrazine or 2-(alpha-methylvinyl)pyrazine, 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 (1-Methylethenyl)pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa) (1-Methylethenyl)pyrazine is a caramellic, chocolate, and nutty. Outside of the human body, (1-methylethenyl)pyrazine has been detected, but not quantified in, several different foods, such as nuts, cereals and cereal products, pulses, cocoa and cocoa products, and tea. This could make (1-methylethenyl)pyrazine a potential biomarker for the consumption of these foods.
Structure
Data?1563862982
Synonyms
ValueSource
(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 FormulaC7H8N2
Average Molecular Weight120.1518
Monoisotopic Molecular Weight120.068748266
IUPAC Name2-(prop-1-en-2-yl)pyrazine
Traditional Name2-(prop-1-en-2-yl)pyrazine
CAS Registry Number38713-41-6
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 KeyJMKUTMOIKCXELD-UHFFFAOYSA-N
Chemical Taxonomy
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility42.1 g/LALOGPS
logP0.73ALOGPS
logP0.96ChemAxon
logS-0.46ALOGPS
pKa (Strongest Basic)0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.34 m³·mol⁻¹ChemAxon
Polarizability12.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9400000000-ec501a32692897389d15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-6ba0cebcda8a1cd9bd54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-3d13b1e52682cefbe3dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9100000000-416c2bc5bf2f5f64397cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-fabc33413a7a303339cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-2972edd558f4119abb3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9200000000-6a0cd7d5b495bb9e2d20Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016129
KNApSAcK IDNot Available
Chemspider ID56622
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62897
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot 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.. .