AromaDb: A Database of Plant's Aroma Molecules

3,5-Diethyl-2-methylpyrazine Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
18138-05-1
:Description

:Fragrance Type
vegetable

Physical and Chemical properties

PUBCHEM ID28906
Molecular Weight (mg/mol)150.225
Molecular FormulaC9H14N2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name
Canonical SMILESCCc1cnc(C)c(CC)n1
PUBCHEM IUPAC INCHIKEYMRWLZECVHMHMGI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.86

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.71
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.688432
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

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 18138-05-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 18138-05-1 3,5-Diethyl-2-methylpyrazine

Compound Image


2D Structure

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