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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:16 UTC
Update Date2021-10-13 08:26:16 UTC
HMDB IDHMDB0040340
Secondary Accession Numbers
  • HMDB40340
Metabolite Identification
Common Name2-Isopropyl-3-methoxypyrazine
Description2-Isopropyl-3-methoxypyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Isopropyl-3-methoxypyrazine is a beany, earthy, and pea tasting compound. 2-Isopropyl-3-methoxypyrazine has been detected, but not quantified in, several different foods, such as orange bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), peppers (Capsicum annuum), and fishes. This could make 2-isopropyl-3-methoxypyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropyl-3-methoxypyrazine.
Structure
Data?1563863540
Synonyms
ValueSource
3-Isopropyl-2-methoxypyrazineHMDB, MeSH
2-Methoxy-3-isopropylpyrazineMeSH, HMDB
2-Isopropyl-3-methoxypyrazineMeSH
Chemical FormulaC8H12N2O
Average Molecular Weight152.1937
Monoisotopic Molecular Weight152.094963016
IUPAC Name2-methoxy-3-(propan-2-yl)pyrazine
Traditional Name2-methoxy-3-isopropylpyrazine
CAS Registry Number25773-40-4
SMILES
COC1=NC=CN=C1C(C)C
InChI Identifier
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChI KeyNTOPKICPEQUPPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point120.00 to 125.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility698.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.414 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility61.4 g/LALOGPS
logP10(2.08) g/LALOGPS
logP10(1.35) g/LChemAxon
logS10(-0.39) g/LALOGPS
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.31 m³·mol⁻¹ChemAxon
Polarizability16.41 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]+133.17631661259
DarkChem[M-H]-132.19631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropyl-3-methoxypyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f76-7900000000-89789da5da35572fa2272016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropyl-3-methoxypyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-4900000000-ae2469645399d144339f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-e285b25da921fef169592016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 20V, Positive-QTOFsplash10-0udi-1900000000-b268081ebc09e0f7feb92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 40V, Positive-QTOFsplash10-00xu-9200000000-dc84efe47461b1bb60ff2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 10V, Negative-QTOFsplash10-0udi-1900000000-2f7ddba10a979f8d8d0b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 20V, Negative-QTOFsplash10-0pb9-6900000000-a08d8f5215393a4cfbc82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 40V, Negative-QTOFsplash10-014i-9000000000-69143a25f87748df01512016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-69fb340fe88fc17a618f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 20V, Positive-QTOFsplash10-0udl-5900000000-b7d79c1eac40fd036eb42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 40V, Positive-QTOFsplash10-0zfr-9000000000-58f719671aa8902948712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 10V, Negative-QTOFsplash10-0udi-0900000000-4920948e818c9af841102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 20V, Negative-QTOFsplash10-0fr2-2900000000-79d44e91e9e8abd735e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-3-methoxypyrazine 40V, Negative-QTOFsplash10-0aou-9300000000-a50b0677924bf49ae6d52021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDDB01760
Phenol Explorer Compound IDNot Available
FooDB IDFDB020065
KNApSAcK IDNot Available
Chemspider ID30649
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropyl methoxy pyrazine
METLIN IDNot Available
PubChem Compound33166
PDB IDIPZ
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107761
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.. .