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Showing Compound (1-Methylethenyl)pyrazine (FDB016129)

Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2019-11-26 03:12:47 UTC
Primary IDFDB016129
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1-Methylethenyl)pyrazine
Description(1-Methylethenyl)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 a caramellic, chocolate, and nutty tasting compound (1-Methylethenyl)pyrazine has been detected, but not quantified in, several different foods, such as black tea, nuts, pulses, cocoa beans (Theobroma cacao), and breakfast cereal. This could make (1-methylethenyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1-Methylethenyl)pyrazine.
CAS Number38713-41-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(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
Isopropenylpyrazine, 8CIdb_source
Prazine, (1-methylethenyl)-biospider
Pyrazine, (1-methylethenyl)-biospider
Pyrazine, 2-(1-methylethenyl)-biospider
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
Chemical FormulaC7H8N2
IUPAC name2-(prop-1-en-2-yl)pyrazine
InChI IdentifierInChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3
InChI KeyJMKUTMOIKCXELD-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C1=CN=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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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 PointNot Available
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-MS(1-Methylethenyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9400000000-ec501a32692897389d15Spectrum
Predicted GC-MS(1-Methylethenyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1-Methylethenyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-6ba0cebcda8a1cd9bd542016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-3d13b1e52682cefbe3df2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9100000000-416c2bc5bf2f5f64397c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-fabc33413a7a303339cb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-2972edd558f4119abb3c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9200000000-6a0cd7d5b495bb9e2d202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-6900000000-6de3370266274a35c5032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9200000000-51493d851f754bd3398c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-fece503de4f8106b5db42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-dfae0f7e7863815910112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-dfae0f7e7863815910112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdi-9200000000-691a3b101652eeef15022021-09-23View Spectrum
NMRNot Available
ChemSpider ID56622
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62897
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37134
CRC / DFC (Dictionary of Food Compounds) IDKOO04-T:KOO04-T
EAFUS ID1906
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035741
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
Flavours
FlavorCitations
caramellic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference