AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-4-isopropylpyridine Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
142896-09-1
:Description

:Fragrance Type
leafy aroma

Physical and Chemical properties

PUBCHEM ID529345
Molecular Weight (mg/mol)163.221
Molecular FormulaC10H13NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCC(=O)c1cc(C(C)C)ccn1
PUBCHEM IUPAC INCHIKEYBWJDKYNJXZATRV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.049

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA45.31
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.042
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.228183
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 142896-09-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 142896-09-1 2-Acetyl-4-isopropylpyridine

Compound Image


2D Structure

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