Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:56 UTC
Primary IDFDB015029
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Cyclohexylmethyl)pyrazine
Description(Cyclohexylmethyl)pyrazine, also known as (2-pyrazinylmethyl)cyclohexane or 2-pyrazine cyclohexyl methane, 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 (Cyclohexylmethyl)pyrazine is a moderately basic compound (based on its pKa) (Cyclohexylmethyl)pyrazine is a green, musty, and nutty tasting compound.
CAS Number28217-92-7
Structure
Thumb
Synonyms
SynonymSource
(2-Pyrazinylmethyl)cyclohexaneHMDB
(Cyclohexylmethyl)-pyrazineHMDB
2-(Cyclohexylmethyl)-pyrazineHMDB
2-(Cyclohexylmethyl)pyrazineHMDB
2-Pyrazine cyclohexyl methaneHMDB
2-Pyrazinyl cyclohexyl methaneHMDB
Cyclohexylmethyl pyrazineHMDB
FEMA 3631HMDB
Pyrazine, (cyclohexylmethyl)-biospider
Pyrazine, 2-(cyclohexylmethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP2.73ALOGPS
logP1.97ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.11 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H16N2
IUPAC name2-(cyclohexylmethyl)pyrazine
InChI IdentifierInChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2
InChI KeyDGJZDAIWCSVZBI-UHFFFAOYSA-N
Isomeric SMILESC(C1CCCCC1)C1=CN=CC=N1
Average Molecular Weight176.2581
Monoisotopic Molecular Weight176.131348522
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 heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp4 98-100°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd234 1.52DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9600000000-a7244d9959b24bfd3718JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-23fadf7b2fa98554ed1aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-17df6ad2116a3675ea86JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-edc84d609e6f5ef4fd75JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-8610763d04c6b4f74149JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-da6ee60f9cd99dd2525bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9800000000-a9ba431cf42625e80622JSpectraViewer
ChemSpider ID17332817
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16204532
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36175
CRC / DFC (Dictionary of Food Compounds) IDJXY27-A:JXY27-A
EAFUS ID802
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017481
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference