AromaDb: A Database of Plant's Aroma Molecules

Butylidene acetone Details

: IUPAC Name
3-Hepten-2-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
grassy

Physical and Chemical properties

PUBCHEM ID14243
Molecular Weight (mg/mol)112.173
Molecular FormulaC7H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name3-Hepten-2-one
Canonical SMILESCCC/C=C/C(C)=O
PUBCHEM IUPAC INCHIKEYJHHZQADGLDKIPM-AATRIKPKSA-N
Solubility Level4
Vapour Pressure0.811

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.908
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 LD501.34299
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 Butylidene acetone

Compound Image


2D Structure

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