AromaDb: A Database of Plant's Aroma Molecules

Butyl propenyl ketone Details

: IUPAC Name
2-Octen-4-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID5365891
Molecular Weight (mg/mol)126.2
Molecular FormulaC8H14O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-Octen-4-one
Canonical SMILESC/C=C/C(=O)CCCC
PUBCHEM IUPAC INCHIKEYFMDLEUPBHMCPQV-GQCTYLIASA-N
Solubility Level3
Vapour Pressure0.006

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA23.8
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.575
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.88879
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Butyl propenyl ketone

Compound Image


2D Structure

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