Showing Compound Card for 2,3-Diethylpyrazine (CDB005366)

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Record Information
Version1.0
Created at2020-04-27 16:13:27 UTC
Updated at2021-01-04 20:37:40 UTC
CannabisDB IDCDB005366
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,3-Diethylpyrazine
Description2,3-Diethylpyrazine 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-Diethylpyrazine is a moderately basic, pale yellow to yellow clear liquid that is soluble in water and alcohol. 2,3-Diethylpyrazine has a raw-nutty and green pepper odor with an earthy, potato, hazelnut taste. 2,3-Diethylpyrazine has been detected in white bread, cocoa, roasted filbert, roasted hazelnut, baked potato and shoyu ( Ref:DOI ). This could make 2,3-diethylpyrazine a potential biomarker for the consumption of these foods. 2,3-Diethylpyrazine is an alkylpyrazine which are pyrazine compounds with different substitution patterns. Alkylpyrazines are formed during the cooking of some foods via Maillard reactions, which is a chemical reaction between amino acids and reducing sugars that gives browned food its distinctive flavor ( Ref:DOI ). 2,3-Diethylpyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
23-Diethyl-pyrazineChEMBL, HMDB
2,3-Diethyl-pyrazineHMDB
FEMA 3136HMDB
Chemical FormulaC8H12N2
Average Molecular Weight136.19
Monoisotopic Molecular Weight136.1
IUPAC Name2,3-diethylpyrazine
Traditional Namepyrazine, 2,3-diethyl-
CAS Registry Number15707-24-1
SMILES
CCC1=NC=CN=C1CC
InChI Identifier
InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
InChI KeyGZXXANJCCWGCSV-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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP1.51Not Available
Predicted Properties
PropertyValueSource
logP1.73ALOGPS
logP1.2ChemAxon
logS-0.62ALOGPS
pKa (Strongest Basic)1.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability15.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0079-9800000000-d2289576e8614fdc02d52015-03-01View Spectrum
Predicted GC-MS2,3-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3900000000-632b99b7e87a915b4240Spectrum
Predicted GC-MS2,3-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000i-0900000000-f5eb10a8f15c4923e0b92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-000i-0900000000-766afff92c4203e27f272020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0079-0900000000-3edb90f2f3e68d0fd3b82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-00di-1900000000-73547ccd99c8414f21b32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-00di-3900000000-290ba86f424c2049b2f52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-00di-5900000000-9a3267f0fd30876ee48e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-00dl-9600000000-c7b334c86fbc51f29b2c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-05fr-2900000000-5cf9177dd5e77f983d302020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0006-9000000000-2286a1314a31b4e9efc52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0f6x-9500000000-80eaf5f7c84246242cd82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0006-9000000000-74acb49ed27175f1637c2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-60c98f58870260d3be592016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-31392493cb04841ac3b02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7o-9100000000-3256c420e403e713b3532016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-2b131ade42f8eb7803812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-86d476518bbf5b35aca92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-e88ba82d6f2c4881000c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ac299646e14f1770c4b52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-2e9fa731e0892027a1252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-0fca251c70e9a6e5bb302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c87d0c2a7815092d2a6f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-e5c97fa550723466bc202021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8900000000-6227a4d53f06cb573bb62021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041253
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021161
KNApSAcK IDNot Available
Chemspider ID25552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound27458
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available