AromaDb: A Database of Plant's Aroma Molecules

1-Acetoxy-2-methoxy-4-1-propenylbenzene Details

: IUPAC Name
Isoeugenylacetate
:Chemical Class
Ester
:CAS Registry Number
:Description

:Fragrance Type
clove-like aroma

Physical and Chemical properties

PUBCHEM ID7137
Molecular Weight (mg/mol)206.244
Molecular FormulaC12H14O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC NameIsoeugenylacetate
Canonical SMILESC/C=C/c1ccc(OC(C)=O)c(OC)c1
PUBCHEM IUPAC INCHIKEYIUSBVFZKQJGVEP-SNAWJCMRSA-N
Solubility Level3
Vapour Pressure-3.285

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA51.6
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.535
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 LD503.79964
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1-Acetoxy-2-methoxy-4-1-propenylbenzene

Compound Image


2D Structure

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