AromaDb: A Database of Plant's Aroma Molecules

Butyl propionate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
590-01-2
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID11529
Molecular Weight (mg/mol)130.189
Molecular FormulaC7H14O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCCCCOC(=O)CC
PUBCHEM IUPAC INCHIKEYBTMVHUNTONAYDX-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.861

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.02
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.016
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 LD504.24874
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
1 590-01-2 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 590-01-2 Butyl propionate

Compound Image


2D Structure

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