AromaDb: A Database of Plant's Aroma Molecules

Acetoin acetate Details

: IUPAC Name
(1-methyl-2-oxo-propyl) acetate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID521246
Molecular Weight (mg/mol)130.146
Molecular FormulaC6H10O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name(1-methyl-2-oxo-propyl) acetate
Canonical SMILESCC(=O)OC(C)C(C)=O
PUBCHEM IUPAC INCHIKEYZKPTYCJWRHHBOW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA18.46
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.087
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.72071
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 Acetoin acetate

Compound Image


2D Structure

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