Showing Compound Card for 3-Ethyl-2,5-dimethylpyrazine (CDB005382)

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Record Information
Version1.0
Created at2020-04-27 16:15:01 UTC
Updated at2021-01-22 17:44:17 UTC
CannabisDB IDCDB005382
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Ethyl-2,5-dimethylpyrazine
Description3-Ethyl-2,5-dimethylpyrazine, also known as 3E2,5DMP, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-membered aromatic heterocycle, consisting of four carbon atoms and two nitrogen atoms at positions 1 and 4. 3-Ethyl-2,5-dimethylpyrazine is one of two isomers (the other one being 3-Ethyl-2,6-dimethylpyrazine) that are odor-active pyrazine compounds, typically found in roasted foods formed due to Maillard reaction and from the pyrolysis of serine and threonine. 3-Ethyl-2,5-dimethylpyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2E3,6DMPMeSH
2-Ethyl-3,6-dimethylpyrazineMeSH
2-Ethyl-3,5/6-dimethyl-pyrazineHMDB
Chemical FormulaC8H12N2
Average Molecular Weight136.19
Monoisotopic Molecular Weight136.1
IUPAC Name3-ethyl-2,5-dimethylpyrazine
Traditional Name3-ethyl-2,5-dimethylpyrazine
CAS Registry Number27043-05-6
SMILES
CCC1=NC(C)=CN=C1C
InChI Identifier
InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3
InChI KeyWHMWOHBXYIZFPF-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

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.59ALOGPS
logP0.63ChemAxon
logS-0.8ALOGPS
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.15 m³·mol⁻¹ChemAxon
Polarizability15.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Ethyl-2,5-dimethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-5900000000-8972bb1f230d4ce37aa0Spectrum
Predicted GC-MS3-Ethyl-2,5-dimethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-0314177c3c76c33d3a622016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-17c28b506f498cff1d9f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-53eee1c2cd50606623a02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ec3a2f6d876ea167479f2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-eb3d7afc9b1afc13d34c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-8900000000-4026d008af47668a5d3d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-560d709635c029cd0cba2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-6900000000-a822bb86992113f3c90b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7o-9500000000-43ee0e402d531191a7db2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ac299646e14f1770c4b52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-8900000000-14fd5e997abecd36a2f52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9000000000-c858357dc68519b94e382021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032276
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020022
KNApSAcK IDC00052678
Chemspider ID24145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25916
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available