AromaDb: A Database of Plant's Aroma Molecules

Amyl vinyl ketone Details

: IUPAC Name
1-Octen-3-one
:Chemical Class
:CAS Registry Number
51352-68-2
:Description

:Fragrance Type
mushroom

Physical and Chemical properties

PUBCHEM ID61346
Molecular Weight (mg/mol)126.2
Molecular FormulaC9H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
IUPAC Name1-Octen-3-one
Canonical SMILESCCCCC/C1=C/CC(=O)O1
PUBCHEM IUPAC INCHIKEYPGAMJXWVUGDLRA-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.582

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA13.14
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.629
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.74102
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 51352-68-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 51352-68-2 Amyl vinyl ketone

Compound Image


2D Structure

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