AromaDb: A Database of Plant's Aroma Molecules

Butyl butyrate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
109-21-7
:Description

:Fragrance Type
floral aroma??????

Physical and Chemical properties

PUBCHEM ID7983
Molecular Weight (mg/mol)144.216
Molecular FormulaC8H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
IUPAC Name
Canonical SMILESCCCCOC(=O)CCC
PUBCHEM IUPAC INCHIKEYXUPYJHCZDLZNFP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.472
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD506.11742
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
1 109-21-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 109-21-7 Butyl butyrate

Compound Image


2D Structure

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