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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:48 UTC
Update Date2022-03-07 02:55:12 UTC
HMDB IDHMDB0037134
Secondary Accession Numbers
  • HMDB37134
Metabolite Identification
Common 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 cocoa and cocoa products, cereals and cereal products, tortilla chip, pulses, and arabica coffees (Coffea arabica). 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.
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

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.89131661259
DarkChem[M-H]-120.01231661259
DeepCCS[M+H]+123.01530932474
DeepCCS[M-H]-119.67230932474
DeepCCS[M-2H]-156.55730932474
DeepCCS[M+Na]+131.62830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1-Methylethenyl)pyrazineCC(=C)C1=CN=CC=N11447.9Standard polar33892256
(1-Methylethenyl)pyrazineCC(=C)C1=CN=CC=N1986.1Standard non polar33892256
(1-Methylethenyl)pyrazineCC(=C)C1=CN=CC=N11037.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1-Methylethenyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9400000000-ec501a32692897389d152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1-Methylethenyl)pyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1-Methylethenyl)pyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 10V, Positive-QTOFsplash10-00di-0900000000-6ba0cebcda8a1cd9bd542016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 20V, Positive-QTOFsplash10-00di-1900000000-3d13b1e52682cefbe3df2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 40V, Positive-QTOFsplash10-0uxu-9100000000-416c2bc5bf2f5f64397c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 10V, Negative-QTOFsplash10-014i-0900000000-fabc33413a7a303339cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 20V, Negative-QTOFsplash10-014i-1900000000-2972edd558f4119abb3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 40V, Negative-QTOFsplash10-0gb9-9200000000-6a0cd7d5b495bb9e2d202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 10V, Positive-QTOFsplash10-00dl-6900000000-6de3370266274a35c5032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 20V, Positive-QTOFsplash10-014l-9200000000-51493d851f754bd3398c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 40V, Positive-QTOFsplash10-0fb9-9000000000-fece503de4f8106b5db42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 10V, Negative-QTOFsplash10-014i-0900000000-dfae0f7e7863815910112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 20V, Negative-QTOFsplash10-014i-0900000000-dfae0f7e7863815910112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1-Methylethenyl)pyrazine 40V, Negative-QTOFsplash10-0gdi-9200000000-691a3b101652eeef15022021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents 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.. .