AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-3-methylpyrazine Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
23787-80-6
:Description

:Fragrance Type
baked potato

Physical and Chemical properties

PUBCHEM ID32093
Molecular Weight (mg/mol)136.155
Molecular FormulaC7H8N2O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCC(=O)c1nccnc1C
PUBCHEM IUPAC INCHIKEYQUNOTZOHYZZWKQ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.326

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP98-0.021
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.597231
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 23787-80-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 23787-80-6 2-Acetyl-3-methylpyrazine

Compound Image


2D Structure

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