AromaDb: A Database of Plant's Aroma Molecules

Acetoin Details

: IUPAC Name
3-hydroxybutan-2-one
:Chemical Class
:CAS Registry Number
513-86-0
:Description

:Fragrance Type
buttery

Physical and Chemical properties

PUBCHEM ID179
Molecular Weight (mg/mol)88.108
Molecular FormulaC4H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name3-hydroxybutan-2-one
Canonical SMILESCC(=O)C(C)O
PUBCHEM IUPAC INCHIKEYROWKJAVDOGWPAT-UHFFFAOYSA-N
Solubility Level5
Vapour Pressure0.127

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA43.37
BBB Level3
Absorption Level1
EXT PPB#Prediction0
AlogP98-0.292
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 LD501.09017
Ocular IrritancyModerate
Hepatotoxic#Prediction1
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
1 513-86-0 NA NA NA NA NA
2 513-86-0 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 513-86-0 Acetoin

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Papaya Carica papaya essential oil
2 Papaya Carica papaya essential oil

Compound Image


2D Structure

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(External database - ChemAxon)