Record Information
Version1.0
Creation date2010-04-08 22:14:23 UTC
Update date2018-05-29 18:29:03 UTC
Primary IDFDB019484
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine
Description6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine is a Maillard product. It is found in roasted Earth almond (Cyperus esculentus), fermented wild rice (Zizania aquatica), cooked pork, cooked beef, roasted filberts, coffee and cocoa butter. It is also found in cereal and coffee products.
CAS Number38917-61-2
Structure
Thumb
Synonyms
SynonymSource
2,5-Dimethyl-6,7-dihydro-(5H)-cyclopentapyrazineHMDB
2,5-Dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazineHMDB
5h-cyclopentapyrazine, 6,7-dihydro-2,5-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP1.83ALOGPS
logP0.97ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)1.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.94 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12N2
IUPAC name2,5-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
InChI IdentifierInChI=1S/C9H12N2/c1-6-3-4-8-9(6)10-5-7(2)11-8/h5-6H,3-4H2,1-2H3
InChI KeyCTFGVWCFSGCLHZ-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2=C1N=CC(C)=N2
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.100048394
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.94%; H 8.16%; N 18.90%DFC
Melting PointNot Available
Boiling PointBp12 90-91°DFC
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, Positivesplash10-001j-2900000000-c1e83c8d2e97432002a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b4c5580d24ab87d771faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-481f96962d72558f84b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcr-9600000000-c34ab3e7e7465bfd9d37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-276f718afdf772401b48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a469551d404672368100View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4900000000-55ff7fded4e49a96f936View in MoNA
ChemSpider ID462010
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID530404
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39831
CRC / DFC (Dictionary of Food Compounds) IDMBF97-N:MBF97-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1595401
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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.
roasted
  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