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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:49 UTC
Update Date2019-07-23 06:34:38 UTC
HMDB IDHMDB0041570
Secondary Accession Numbers
  • HMDB41570
Metabolite Identification
Common NameIsopropylpyrazine
DescriptionIsopropylpyrazine, also known as fema 3940, 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. Isopropylpyrazine is a moderately basic compound (based on its pKa). Isopropylpyrazine is a green, honey, and minty tasting compound. Outside of the human body,.
Structure
Data?1563863678
Synonyms
ValueSource
(1-Methylethyl)-pyrazineHMDB
(1-Methylethyl)pyrazineHMDB
(1-Methylethyl)pyrazine, 9ciHMDB
2-(1-Methylethyl)-pyrazineHMDB
2-Isopropyl pyrazineHMDB
2-IsopropylpyrazineHMDB
FEMA 3940HMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
IUPAC Name2-(propan-2-yl)pyrazine
Traditional Name2-isopropylpyrazine
CAS Registry Number29460-90-0
SMILES
CC(C)C1=NC=CN=C1
InChI Identifier
InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
InChI KeyGIMBKDZNMKTZMG-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

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility99.8 g/LALOGPS
logP1.15ALOGPS
logP0.91ChemAxon
logS-0.09ALOGPS
pKa (Strongest Basic)1.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.54 m³·mol⁻¹ChemAxon
Polarizability13.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059x-9300000000-a7d1632a4fa10d5b8e5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-93b3cc76c8e217c17109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-dbb80945f77e456c1d61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-fe081d8cf5effcd67225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-870367d8aa86f92244d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-4589f5389268a15e3230Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-2e5072bb5a7e1f41269dSpectrum
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 IDFDB021560
KNApSAcK IDNot Available
Chemspider ID31832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34590
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .