CYCLOHEXYLMETHYL PYRAZINE (CHEM005252)

Record Information
Version1.0
Creation Date2016-05-19 01:59:45 UTC
Update Date2026-08-18 11:30:05 UTC
Accession NumberCHEM005252
Identification
Common NameCYCLOHEXYLMETHYL PYRAZINE
ClassSmall Molecule
Description
(Cyclohexylmethyl)pyrazine is a flavouring ingredient. Possesses fungicidal and acaricidal activity. No commercial useage in agricultur
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Pyrazinylmethyl)cyclohexaneHMDB
(Cyclohexylmethyl)-pyrazineHMDB
2-(Cyclohexylmethyl)-pyrazineHMDB
2-(Cyclohexylmethyl)pyrazineHMDB
2-Pyrazine cyclohexyl methaneHMDB
2-Pyrazinyl cyclohexyl methaneHMDB
Cyclohexylmethyl pyrazineHMDB
FEMA 3631HMDB
Chemical FormulaC11H16N2
Average Molecular Mass176.258 g/mol
Monoisotopic Mass176.131 g/mol
CAS Registry Number28217-92-7
IUPAC Name2-(cyclohexylmethyl)pyrazine
Traditional Name2-(cyclohexylmethyl)pyrazine
SMILESC(C1CCCCC1)C1=CN=CC=N1
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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036175
FooDB IDFDB015029
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID17332817
ChEBI IDNot Available
PubChem Compound ID16204532
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.