AromaDb: A Database of Plant's Aroma Molecules

Butyl levulinate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
2052-15-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID16331
Molecular Weight (mg/mol)172.227
Molecular FormulaC9H16O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name
Canonical SMILESCCCCOC(=O)CCC(C)=O
PUBCHEM IUPAC INCHIKEYISBWNEKJSSLXOD-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.393

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.295
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 LD504.94867
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 2052-15-5
2 2052-15-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2052-15-5 Butyl levulinate

Compound Image


2D Structure

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