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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:51 UTC
Update Date2022-03-07 02:53:08 UTC
HMDB IDHMDB0031841
Secondary Accession Numbers
  • HMDB31841
Metabolite Identification
Common Name2,5-Dimethyl-3-propylpyrazine
Description2,5-Dimethyl-3-propylpyrazine, also known as 2-propyl-3,6-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. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-propylpyrazine.
Structure
Data?1563862179
Synonyms
ValueSource
2,5-Dimethyl-3-propyl-pyrazineHMDB
2,5-Dimethyl-3-pyropylpyrazineHMDB
2-Propyl-3,6-dimethylpyrazineHMDB
3,6-Dimethyl-2-propylpyrazineHMDB
Chemical FormulaC9H14N2
Average Molecular Weight150.2209
Monoisotopic Molecular Weight150.115698458
IUPAC Name2,5-dimethyl-3-propylpyrazine
Traditional Name2,5-dimethyl-3-propylpyrazine
CAS Registry Number18433-97-1
SMILES
CCCC1=C(C)N=CC(C)=N1
InChI Identifier
InChI=1S/C9H14N2/c1-4-5-9-8(3)10-6-7(2)11-9/h6H,4-5H2,1-3H3
InChI KeyARRSOXMGLBJPNV-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

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.3 g/LALOGPS
logP2.07ALOGPS
logP1.08ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.75 m³·mol⁻¹ChemAxon
Polarizability17.93 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]+132.10231661259
DarkChem[M-H]-130.5431661259
DeepCCS[M+H]+137.20430932474
DeepCCS[M-H]-133.37530932474
DeepCCS[M-2H]-170.78430932474
DeepCCS[M+Na]+146.32430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-3-propylpyrazineCCCC1=C(C)N=CC(C)=N11492.9Standard polar33892256
2,5-Dimethyl-3-propylpyrazineCCCC1=C(C)N=CC(C)=N11118.4Standard non polar33892256
2,5-Dimethyl-3-propylpyrazineCCCC1=C(C)N=CC(C)=N11162.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-propylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi0-6900000000-b28194289d7916cf2c842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 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-Dimethyl-3-propylpyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-bc27bdceeb4d49589f452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 20V, Positive-QTOFsplash10-0udi-1900000000-15a2aa7a5048a01a41332016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 40V, Positive-QTOFsplash10-000x-9200000000-a798cbd5f1668b2541002016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 10V, Negative-QTOFsplash10-0002-0900000000-995de19383469be67f7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 20V, Negative-QTOFsplash10-0002-0900000000-03719c8e1779fb2b795b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 40V, Negative-QTOFsplash10-0a59-6900000000-1735077e01c8d38b1e442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-a7085a38622472ec463f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 20V, Positive-QTOFsplash10-0zfu-2900000000-8213cbbc55654f121ae92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 40V, Positive-QTOFsplash10-052g-9400000000-33432ba1eefa48ea85c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 10V, Negative-QTOFsplash10-0002-0900000000-50a674f3d9a955d9216b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 20V, Negative-QTOFsplash10-0002-0900000000-00487be4aa423de125872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-propylpyrazine 40V, Negative-QTOFsplash10-014l-9700000000-94d3c2ae02783d14523b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008522
KNApSAcK IDNot Available
Chemspider ID79062
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87637
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.. .