AromaDb: A Database of Plant's Aroma Molecules

Acetyl methyl carbinol Details

: IUPAC Name
Acetoin
:Chemical Class
:CAS Registry Number
: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 Count1
Rotatable Bond Count1
IUPAC NameAcetoin
Canonical SMILESCC(=O)[C@@H](C)O
PUBCHEM IUPAC INCHIKEYROWKJAVDOGWPAT-GSVOUGTGSA-N
Solubility Level5
Vapour Pressure0.127

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA30.21
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Acetyl methyl carbinol

Compound Image


2D Structure

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