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Showing Compound 2,3-Dimethyl-5-propylpyrazine (FDB019678)

Record Information
Version1.0
Creation date2010-04-08 22:14:30 UTC
Update date2019-11-26 03:17:46 UTC
Primary IDFDB019678
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Dimethyl-5-propylpyrazine
Description2,3-Dimethyl-5-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. 2,3-Dimethyl-5-propylpyrazine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and crustaceans. This could make 2,3-dimethyl-5-propylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dimethyl-5-propylpyrazine.
CAS Number32262-98-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-AmylpyrazineHMDB
N-PentylpyrazineHMDB
PentylpyrazineHMDB
N-amylpyrazinebiospider
N-pentylpyrazinebiospider
Predicted Properties
PropertyValueSource
Water Solubility7.44 g/LALOGPS
logP2.06ALOGPS
logP1.08ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.75 m³·mol⁻¹ChemAxon
Polarizability18.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14N2
IUPAC name2,3-dimethyl-5-propylpyrazine
InChI IdentifierInChI=1S/C9H14N2/c1-4-5-9-6-10-7(2)8(3)11-9/h6H,4-5H2,1-3H3
InChI KeyRHCYSZMTNWMCOO-UHFFFAOYSA-N
Isomeric SMILESCCCC1=NC(C)=C(C)N=C1
Average Molecular Weight150.2209
Monoisotopic Molecular Weight150.115698458
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 71.96%; H 9.39%; N 18.65%DFC
Melting PointNot Available
Boiling PointBp10 79-82°DFC
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-MS2,3-Dimethyl-5-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi0-6900000000-d81db0072fbcdba38ed8Spectrum
Predicted GC-MS2,3-Dimethyl-5-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-efe3af1ba8260583872e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-78992132d5d8feb11de82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9100000000-17025bf0e69ecf4973332017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-3e9cca56ccd449ab30282017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-afd8ef53c044903c00572017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apl-8900000000-c3c14baaeba5c1f0cb052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-50a674f3d9a955d9216b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-0ea87fe69a829564610a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02td-9400000000-2ece37a2870b35085fce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-3ac36e507add6e914f262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-2900000000-1836ad2fbe50c010eafd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0532-9400000000-bcceea973f8f0a07a5322021-09-24View Spectrum
NMRNot Available
ChemSpider ID454081
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520566
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39996
CRC / DFC (Dictionary of Food Compounds) IDMCP79-O:MCP79-O
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
FoodReference
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