AromaDb: A Database of Plant's Aroma Molecules

2,5-Dimethyl-3-Pentylpyrazine Details

: IUPAC Name
2,5-dimethyl-3-pentylpyrazine
:Chemical Class
:CAS Registry Number
56617-69-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID521746
Molecular Weight (mg/mol)178.274
Molecular FormulaC11H18N2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name2,5-dimethyl-3-pentylpyrazine
Canonical SMILESCCCCCc1nc(C)cnc1C
PUBCHEM IUPAC INCHIKEYVJNUCPVMBFFSSP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA25.8
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.412
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.11407 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 56617-69-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 56617-69-7 2,5-Dimethyl-3-Pentylpyrazine

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Vetiver, Khus Gulabi Vetiveria zizanoides gulabi essential oil

Compound Image


2D Structure

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(External database - ChemAxon)