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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:23 UTC
Update Date2019-07-23 06:20:27 UTC
HMDB IDHMDB0036142
Secondary Accession Numbers
  • HMDB36142
Metabolite Identification
Common Name6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine
Description6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is found in animal foods. 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is formed from cysteine and rhamnose under roasting conditions. 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is found in beef, coffee, cocoa, earth almond (Cyperus esulentus), roast almonds, walnut and hazelnut. 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is a flavouring ingredien
Structure
Data?1563862827
Synonyms
ValueSource
2,3-Dimethyl-6,7-dihydro-5H-cyclopentapyrazineHMDB
FEMA 3917HMDB
Chemical FormulaC9H12N2
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.100048394
IUPAC Name2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
Traditional Name2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
CAS Registry Number38917-63-4
SMILES
CC1=NC2=C(CCC2)N=C1C
InChI Identifier
InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3
InChI KeyAIKNQWWUQFXNAZ-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 heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25 - 27 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.76 g/LALOGPS
logP10(1.83) g/LALOGPS
logP10(0.56) g/LChemAxon
logS10(-1.2) g/LALOGPS
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.96 m³·mol⁻¹ChemAxon
Polarizability17.24 ųChemAxon
Number of Rings2ChemAxon
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]+131.58631661259
DarkChem[M-H]-128.36931661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazineCC1=NC2=C(CCC2)N=C1C1775.2Standard polar33892256
6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazineCC1=NC2=C(CCC2)N=C1C1195.5Standard non polar33892256
6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazineCC1=NC2=C(CCC2)N=C1C1271.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-44d097e4e4d85931ef642017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 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 - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 10V, Positive-QTOFsplash10-0002-0900000000-9de68a09059d340b18a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 20V, Positive-QTOFsplash10-0002-0900000000-a07e8a28364e3a7e57222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 40V, Positive-QTOFsplash10-066u-9400000000-66cd6b9f9728e235f62e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 10V, Negative-QTOFsplash10-0002-0900000000-1b1c396de2b758edf13e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 20V, Negative-QTOFsplash10-0002-0900000000-a985875692e5cf0700f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 40V, Negative-QTOFsplash10-0a59-1900000000-d5a2598aaef6607ebd2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 10V, Negative-QTOFsplash10-0002-0900000000-aff21bfca25e06c854232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 20V, Negative-QTOFsplash10-0002-0900000000-13f22a3dcd89162f8b552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 40V, Negative-QTOFsplash10-001m-2900000000-4999ab2dcdfb40b9a5b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 10V, Positive-QTOFsplash10-0002-0900000000-2ef1a63f0d174650da9c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 20V, Positive-QTOFsplash10-0002-2900000000-40f61c41d317e14a87f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine 40V, Positive-QTOFsplash10-00lr-9100000000-82420d910ae03d09fbb92021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB014993
KNApSAcK IDC00054447
Chemspider ID4934180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428802
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .