AromaDb: A Database of Plant's Aroma Molecules

Ethylacetoacetate Details

: IUPAC Name
3-oxohexanoate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID11966264
Molecular Weight (mg/mol)129.138
Molecular FormulaC6H10O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name3-oxohexanoate
Canonical SMILESCCCC(=O)CC(=O)[O-]
PUBCHEM IUPAC INCHIKEYBDCLDNALSPBWPQ-UHFFFAOYSA-M
Solubility Level5
Vapour Pressure-0.077

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.07
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP98-0.645
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 LD503.24341
Ocular IrritancyMild
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Ethylacetoacetate

Compound Image


2D Structure

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