AromaDb: A Database of Plant's Aroma Molecules

3-Butylidenephthalide Details

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

:Fragrance Type
spicy aroma

Physical and Chemical properties

PUBCHEM ID642376
Molecular Weight (mg/mol)188.228
Molecular FormulaC12H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name
Canonical SMILESCCCC=c1oc(=O)c2ccccc12
PUBCHEM IUPAC INCHIKEYWMBOCUXXNSOQHM-FLIBITNWSA-N
Solubility Level3
Vapour Pressure-3.022

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.002
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.90813
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 3-Butylidenephthalide

Compound Image


2D Structure

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