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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:59:04 UTC
Update Date2022-03-07 02:55:04 UTC
HMDB IDHMDB0036808
Secondary Accession Numbers
  • HMDB36808
Metabolite Identification
Common Name2,5-Diethylpyrazine
Description2,5-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. 2,5-Diethylpyrazine has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,5-diethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Diethylpyrazine.
Structure
Data?1563862930
Synonyms
ValueSource
2,5-Diethyl-pyrazineHMDB
Chemical FormulaC8H12N2
Average Molecular Weight136.1943
Monoisotopic Molecular Weight136.100048394
IUPAC Name2,5-diethylpyrazine
Traditional Name2,5-diethylpyrazine
CAS Registry Number13238-84-1
SMILES
CCC1=CN=C(CC)C=N1
InChI Identifier
InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
InChI KeyWAVOLMBVDCRBGR-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
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point88.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point187.00 to 189.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1645 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.706 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility34.9 g/LALOGPS
logP1.61ALOGPS
logP1.2ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)1.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability15.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.01131661259
DarkChem[M-H]-128.88831661259
DeepCCS[M+H]+129.23830932474
DeepCCS[M-H]-125.65130932474
DeepCCS[M-2H]-162.83230932474
DeepCCS[M+Na]+137.93330932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.532859911
AllCCS[M+Na]+135.732859911
AllCCS[M-H]-132.632859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-136.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DiethylpyrazineCCC1=CN=C(CC)C=N11451.1Standard polar33892256
2,5-DiethylpyrazineCCC1=CN=C(CC)C=N11042.6Standard non polar33892256
2,5-DiethylpyrazineCCC1=CN=C(CC)C=N11084.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diethylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5900000000-b101bc0ff7357fe2bfa32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diethylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diethylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 10V, Negative-QTOFsplash10-000i-0900000000-e263f8b2266d5f3a120d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 20V, Negative-QTOFsplash10-000i-0900000000-53433487cedcd45d69c12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 40V, Negative-QTOFsplash10-0ldi-9400000000-37ebd251610c8978c9862015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 10V, Negative-QTOFsplash10-000i-0900000000-560d709635c029cd0cba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 20V, Negative-QTOFsplash10-000i-2900000000-48026b957059c1ded2b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 40V, Negative-QTOFsplash10-0i2c-9300000000-27f961d8b7a399f575de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 10V, Positive-QTOFsplash10-000i-0900000000-634b57f785448ae1dee92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 20V, Positive-QTOFsplash10-000i-1900000000-2b20f6d0a916766e1dc92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 40V, Positive-QTOFsplash10-0zfr-9100000000-b971f8822bc4d82c9a922015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 10V, Positive-QTOFsplash10-000i-0900000000-db39345445e15196785f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 20V, Positive-QTOFsplash10-000i-6900000000-4c76e883b89db11b51762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diethylpyrazine 40V, Positive-QTOFsplash10-0pvl-9000000000-cc3d37a7f8d2d3a2e8ee2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDFDB015754
KNApSAcK IDNot Available
Chemspider ID24033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25797
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1464211
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.. .