AromaDb: A Database of Plant's Aroma Molecules

Anisketone Details

: IUPAC Name
1-(4-methoxyphenyl)propan-2-one
:Chemical Class
Ketone
:CAS Registry Number
122-84-9
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID31231
Molecular Weight (mg/mol)164.201
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name1-(4-methoxyphenyl)propan-2-one
Canonical SMILESCOc1ccc(CC(C)=O)cc1
PUBCHEM IUPAC INCHIKEYWFWKNGZODAOLEO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.578
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.921599 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 122-84-9
2 122-84-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 122-84-9 Anisketone

Compound Image


2D Structure

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