AromaDb: A Database of Plant's Aroma Molecules

3-Butylphthalide Details

: IUPAC Name
3-n-Butylphthalide
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID61361
Molecular Weight (mg/mol)190.244
Molecular FormulaC12H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name3-n-Butylphthalide
Canonical SMILESCCCC[C@H]2OC(=O)c1ccccc12
PUBCHEM IUPAC INCHIKEYHJXMNVQARNZTEE-LLVKDONJSA-N
Solubility Level3
Vapour Pressure-2.697

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA30.21
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.252
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.21511
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-Butylphthalide

Compound Image


2D Structure

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