AromaDb: A Database of Plant's Aroma Molecules

Acetyl ethyl carbinol Details

: IUPAC Name
3-Hydroxy-2-pentanone
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID62484
Molecular Weight (mg/mol)102.135
Molecular FormulaC5H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC Name3-Hydroxy-2-pentanone
Canonical SMILESCC[C@@H](O)C(C)=O
PUBCHEM IUPAC INCHIKEYHDKKRASBPHFULQ-RXMQYKEDSA-N
Solubility Level5
Vapour Pressure-0.207

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.231
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 LD500.995114
Ocular IrritancySevere
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 Acetyl ethyl carbinol

Compound Image


2D Structure

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