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Showing Compound 2-Methyl-3-propylpyrazine (FDB021160)

Record Information
Version1.0
Creation date2010-04-08 22:15:30 UTC
Update date2015-07-21 06:50:53 UTC
Primary IDFDB021160
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-3-propylpyrazine
Description2-Methyl-3-propylpyrazine 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-Methyl-3-propylpyrazine is a nutty tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-propylpyrazine.
CAS Number15986-80-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl-3-N-propylpyrazineHMDB
2-Methyl-3-propyl-pyrazineHMDB
2-Propyl-3-methylpyrazineHMDB
3-Propyl-2-methyl pyrazineHMDB
3-Propyl-2-methylpyrazineHMDB
2-Methyl-3-n-propylpyrazinebiospider
Pyrazine, 2-methyl-3-propyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility29.2 g/LALOGPS
logP1.64ALOGPS
logP0.95ChemAxon
logS-0.67ALOGPS
pKa (Strongest Basic)1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.16 m³·mol⁻¹ChemAxon
Polarizability15.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12N2
IUPAC name2-methyl-3-propylpyrazine
InChI IdentifierInChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
InChI KeyXAWKNALRUSOTOY-UHFFFAOYSA-N
Isomeric SMILESCCCC1=C(C)N=CC=N1
Average Molecular Weight136.1943
Monoisotopic Molecular Weight136.100048394
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

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 8.88%; N 20.57%DFC
Melting PointNot Available
Boiling PointBp10 71-72°DFC
Experimental Water SolubilityNot Available
Experimental logP1.57YAMAGAMI,C ET AL. (1991)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4970DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-3-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-8900000000-5b74379579d57a6e95ddSpectrum
Predicted GC-MS2-Methyl-3-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-3-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-104bf47c04a49592d9ca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-a2ebc44300386b3190942017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-18b5eab0a5a9dc1a080a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c7abcd15263dda1a76652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-9c2163b516f3f9f310ee2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-319dec4375ed06fbeb422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b8e227e98f0785866ef12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-9800000000-e2d1f71c60e41d3fc3102021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg3-9100000000-7a7367a1e92b227e17e22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-560d709635c029cd0cba2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-7366517ad7b70984a0f32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-e67501e490cc3f4b9bb22021-09-25View Spectrum
NMRNot Available
ChemSpider ID76857
ChEMBL IDCHEMBL95176
KEGG Compound IDNot Available
Pubchem Compound ID85224
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41252
CRC / DFC (Dictionary of Food Compounds) IDNMQ61-L:NMQ61-L
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 IDrw1040341
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
nutty
  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