AromaDb: A Database of Plant's Aroma Molecules

3-Hepten-2-One Details

: IUPAC Name
(E)-hept-3-en-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID5364578
Molecular Weight (mg/mol)112.17
Molecular FormulaC7H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name(E)-hept-3-en-2-one
Canonical SMILESCCC/C=C/C(C)=O
PUBCHEM IUPAC INCHIKEYJHHZQADGLDKIPM-AATRIKPKSA-N
Solubility Level4
Vapour Pressure0.811

Absorption and Metabolism information

XLOGP3 AA1.7
CACTVS TPSA17.1
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 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 3-Hepten-2-One

Compound Image


2D Structure

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