AromaDb: A Database of Plant's Aroma Molecules

2-Butanone Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
78-93-3
:Description

:Fragrance Type
Fruity aroma??

Physical and Chemical properties

PUBCHEM ID6569
Molecular Weight (mg/mol)72.108
Molecular FormulaC4H8O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
IUPAC Name
Canonical SMILESCCC(C)=O
PUBCHEM IUPAC INCHIKEYZWEHNKRNPOVVGH-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.896

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level2
Absorption Level1
EXT PPB#Prediction0
AlogP980.562
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.14946
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 78-93-3 CYP2E1 Homo sapiens CYP2E1 gene mutant form affects the susceptibility to methylethyl ketone affects^response to substance 21352904
2 78-93-3 GLUD1 Mus musculus methylethyl ketone promotes the reaction [2-dichlorobenzene results in increased activity of GLUD1 protein] increases^activity|increases^reaction 2554539
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 78-93-3 2-Butanone

Compound Image


2D Structure

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