Record Information
Version1.0
Creation date2010-04-08 22:15:47 UTC
Update date2015-07-21 06:54:04 UTC
Primary IDFDB021560
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropylpyrazine
DescriptionFlavouring ingredient
CAS Number29460-90-0
Structure
Thumb
Synonyms
SynonymSource
(1-Methylethyl)-pyrazineHMDB
(1-Methylethyl)pyrazineHMDB
(1-Methylethyl)pyrazine, 9ciHMDB
2-(1-Methylethyl)-pyrazineHMDB
2-Isopropyl pyrazineHMDB
2-IsopropylpyrazineHMDB
FEMA 3940HMDB
(1-Methylethyl)pyrazine, 9CIdb_source
Pyrazine, (1-methylethyl)-biospider
Pyrazine, 2-(1-methylethyl)-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H10N2
IUPAC name2-(propan-2-yl)pyrazine
InChI IdentifierInChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
InChI KeyGIMBKDZNMKTZMG-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=NC=CN=C1
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
Classification
DescriptionThis compound belongs to the class of organic compounds known as pyrazines. These 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
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.82%; H 8.25%; N 22.93%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059x-9300000000-a7d1632a4fa10d5b8e5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-93b3cc76c8e217c17109View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-dbb80945f77e456c1d61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-fe081d8cf5effcd67225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-870367d8aa86f92244d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-4589f5389268a15e3230View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-2e5072bb5a7e1f41269dView in MoNA
ChemSpider ID31832
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID34590
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41570
CRC / DFC (Dictionary of Food Compounds) IDPCB38-Q:PCB38-Q
EAFUS ID1936
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1045581
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference