AromaDb: A Database of Plant's Aroma Molecules

(Z)-Anethole Details

: IUPAC Name
1-methoxy-4-[(E)-prop-1-enyl]benzene
:Chemical Class
Alcohol
:CAS Registry Number
4180-23-8
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID637563
Molecular Weight (mg/mol)148.202
Molecular FormulaC10H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name1-methoxy-4-[(E)-prop-1-enyl]benzene
Canonical SMILESC/C=C/c1ccc(OC)cc1
PUBCHEM IUPAC INCHIKEYRUVINXPYWBROJD-ONEGZZNKSA-N
Solubility Level3
Vapour Pressure-1.339

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA9.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.767
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.80984 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesJUNMAOB

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 4180-23-8
2 4180-23-8
3 4180-23-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4180-23-8 (Z)-Anethole

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Roth Limnophila rugosa essential oil

Compound Image


2D Structure

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(External database - ChemAxon)