AromaDb: A Database of Plant's Aroma Molecules

4-Acetyl-2-isopropenylpyridine Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
142896-12-6
:Description

:Fragrance Type
herbal green aroma

Physical and Chemical properties

PUBCHEM ID529352
Molecular Weight (mg/mol)161.205
Molecular FormulaC10H11NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
IUPAC Name
Canonical SMILESC=C(C)c1cc(C(C)=O)ccn1
PUBCHEM IUPAC INCHIKEYRYNRLVOZUDLPQK-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.62

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA42.85
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.845
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.18554
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 142896-12-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 142896-12-6 4-Acetyl-2-isopropenylpyridine

Compound Image


2D Structure

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