AromaDb: A Database of Plant's Aroma Molecules

Liguistilide Details

: IUPAC Name
(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID5319022
Molecular Weight (mg/mol)190.244
Molecular FormulaC12H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one
Canonical SMILESCCCC=c2oc(=O)c1/C=CCCc12
PUBCHEM IUPAC INCHIKEYIQVQXVFMNOFTMU-FLIBITNWSA-N
Solubility Level3
Vapour Pressure-2.7

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.941
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.545897
Ocular IrritancyNone
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 Liguistilide

Compound Image


2D Structure

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