AromaDb: A Database of Plant's Aroma Molecules

Anisyl phenylacetate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
104-20-1
:Description

:Fragrance Type
balsamic-rosy

Physical and Chemical properties

PUBCHEM ID7599
Molecular Weight (mg/mol)256.304
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name
Canonical SMILESCOc1ccc(CCC(C)=O)cc1
PUBCHEM IUPAC INCHIKEYPCBSXBYCASFXTM-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA12.03
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.287
EXT CYP2D6#Prediction1

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 LD501.50245
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
1 104-20-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 104-20-1 Anisyl phenylacetate

Compound Image


2D Structure

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