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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:17 UTC
Update Date2021-10-13 06:02:40 UTC
HMDB IDHMDB0029727
Secondary Accession Numbers
  • HMDB29727
Metabolite Identification
Common Name5-Ethyl-2,3-dimethylpyrazine
Description5-Ethyl-2,3-dimethylpyrazine 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. 5-Ethyl-2,3-dimethylpyrazine is a burnt and popcorn tasting compound. 5-Ethyl-2,3-dimethylpyrazine has been detected, but not quantified in, several different foods, such as herbs and spices, peppers (Capsicum annuum), red bell peppers (Capsicum annuum), yellow bell peppers (Capsicum annuum), and orange bell peppers (Capsicum annuum). This could make 5-ethyl-2,3-dimethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-2,3-dimethylpyrazine.
Structure
Data?1582753456
Synonyms
ValueSource
2,3-Dimethyl-5-ethylpyrazineHMDB
2,3-Dimethyl-6-ethylpyrazineHMDB
2-Ethyl-5,6-dimethylpyrazineHMDB
5,6-Dimethyl-2-ethylpyrazineHMDB
6-Ethyl-2,3-dimethylpyrazineHMDB
Pyrazine, 6-ethyl-2,3-dimethylHMDB
Chemical FormulaC8H12N2
Average Molecular Weight136.1943
Monoisotopic Molecular Weight136.100048394
IUPAC Name5-ethyl-2,3-dimethylpyrazine
Traditional Name5-ethyl-2,3-dimethylpyrazine
CAS Registry Number15707-34-3
SMILES
CCC1=CN=C(C)C(C)=N1
InChI Identifier
InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3
InChI KeyCIBKSMZEVHTQLG-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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point190.00 to 191.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1473 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.457 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility21.7 g/LALOGPS
logP10(1.59) g/LALOGPS
logP10(0.63) g/LChemAxon
logS10(-0.8) g/LALOGPS
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
Polarizability15.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.86331661259
DarkChem[M-H]-128.45931661259

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000923
KNApSAcK IDNot Available
Chemspider ID25554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27460
PDB IDNot Available
ChEBI ID254553
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551711
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .