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Showing Compound 2,5-Dimethyl-3-(2-propenyl)pyrazine (FDB019665)

Record Information
Version1.0
Creation date2010-04-08 22:14:30 UTC
Update date2019-11-26 03:17:45 UTC
Primary IDFDB019665
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Dimethyl-3-(2-propenyl)pyrazine
Description2,5-Dimethyl-3-(2-propenyl)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. 2,5-Dimethyl-3-(2-propenyl)pyrazine has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2,5-dimethyl-3-(2-propenyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-(2-propenyl)pyrazine.
CAS Number55138-69-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.83 g/LALOGPS
logP1.91ALOGPS
logP0.77ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)1.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.79 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12N2
IUPAC name2,5-dimethyl-3-(prop-2-en-1-yl)pyrazine
InChI IdentifierInChI=1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4,6H,1,5H2,2-3H3
InChI KeyGHMVLFIPIFJTOS-UHFFFAOYSA-N
Isomeric SMILESCC1=NC(CC=C)=C(C)N=C1
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.100048394
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Dimethyl-3-(2-propenyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009t-4900000000-0a3eb6d5c84ecae710d6Spectrum
Predicted GC-MS2,5-Dimethyl-3-(2-propenyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-897255bc80821150211d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-3b2f653ac1a247ef995c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9100000000-96c7486af732bf4013232017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-ee4c3155a945e251c5032017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-1099785ad1604da1a6312017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-7900000000-4546ce7142d6900a59fc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7dd82444b949e4dca5882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-2235c3b7d37e566d0b6c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0le9-9700000000-16e671f4a11a7ca22adc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-a71fd36c1e7447f1a1162021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-bc2ef68d8a174c93fc8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9100000000-0bc9bac2ff449b9b74b72021-09-22View Spectrum
NMRNot Available
ChemSpider ID513096
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID590243
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39983
CRC / DFC (Dictionary of Food Compounds) IDMCP66-I:MCP66-I
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
Processing...
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