AromaDb: A Database of Plant's Aroma Molecules

Anisyl butyrate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
122-91-8
:Description

:Fragrance Type
plum-like

Physical and Chemical properties

PUBCHEM ID243675
Molecular Weight (mg/mol)208.26
Molecular FormulaC9H10O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name
Canonical SMILESCOc1ccc(COC=O)cc1
PUBCHEM IUPAC INCHIKEYXPDORSROGAZEGY-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.711
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.88475
Ocular IrritancyNone
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
1 122-91-8
2 122-91-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 122-91-8 Anisyl butyrate

Compound Image


2D Structure

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