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Showing Compound 3,5-Dimethyl-2-vinylpyrazine (FDB013467)

Record Information
Version1.0
Creation date2010-04-08 22:10:44 UTC
Update date2019-11-26 03:08:28 UTC
Primary IDFDB013467
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,5-Dimethyl-2-vinylpyrazine
Description3,5-Dimethyl-2-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. 3,5-Dimethyl-2-vinylpyrazine is an earthy and musty tasting compound. 3,5-Dimethyl-2-vinylpyrazine has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3,5-dimethyl-2-vinylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-2-vinylpyrazine.
CAS Number157615-33-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ethenyl-3,5-dimethylpyrazine, 9ciHMDB
Bis(2-nitrophenyl)sulfilimineHMDB
2-Ethenyl-3,5-dimethylpyrazine, 9CIdb_source
bis(2-Nitrophenyl)sulfiliminebiospider
Predicted Properties
PropertyValueSource
Water Solubility16.6 g/LALOGPS
logP1.37ALOGPS
logP0.77ChemAxon
logS-0.91ALOGPS
pKa (Strongest Basic)2.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.17 m³·mol⁻¹ChemAxon
Polarizability15.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10N2
IUPAC name2-ethenyl-3,5-dimethylpyrazine
InChI IdentifierInChI=1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3
InChI KeyZUOLEJGELMNGPM-UHFFFAOYSA-N
Isomeric SMILESCC1=CN=C(C=C)C(C)=N1
Average Molecular Weight134.1784
Monoisotopic Molecular Weight134.08439833
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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MS3,5-Dimethyl-2-vinylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00lr-6900000000-32f277ee3814207367dbSpectrum
Predicted GC-MS3,5-Dimethyl-2-vinylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e4921cc32bf10e8b51452016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-eb1b99badba1d6b5baf32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9100000000-0b33c0302714ac4e0e742016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-865f3a49defceca8b8222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-474b92e4eded8611a1bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9700000000-022cd11d5de137a890fd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-01d3d9050ab710b33e952021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9400000000-58d6ce13149d66273aab2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0296-9200000000-e69dc4e3911b2b30537b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-702022ba8dc6b16c2acb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9700000000-5d7c43e8c3d341cbc01b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-b3d4c09897ec841ca5052021-09-24View Spectrum
NMRNot Available
ChemSpider ID4934645
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6429268
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34891
CRC / DFC (Dictionary of Food Compounds) IDJCO88-E:JCO88-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID157615-33-3
GoodScent IDrw1552571
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
earth
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  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