AromaDb: A Database of Plant's Aroma Molecules

2,5-Dimethyl-3-(2-methylbutyl)pyrazine Details

: IUPAC Name
2,5-dimethyl-3-(2-methylbutyl)pyrazine
:Chemical Class
:CAS Registry Number
72668-36-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID578818
Molecular Weight (mg/mol)178.274
Molecular FormulaC11H18N2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name2,5-dimethyl-3-(2-methylbutyl)pyrazine
Canonical SMILESCCC(C)Cc1nc(C)cnc1C
PUBCHEM IUPAC INCHIKEYARMKFUTVMIEDJN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA25.8
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.207
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 LD500.9374 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 72668-36-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 72668-36-1 2,5-Dimethyl-3-(2-methylbutyl)pyrazine

Compound Image


2D Structure

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