AromaDb: A Database of Plant's Aroma Molecules

1-Acetoxy-2-hexene Details

: IUPAC Name
2-EHexen-1-ylacetate
:Chemical Class
Alkene
:CAS Registry Number
2497-18-9
:Description

:Fragrance Type
fruity aroma

Physical and Chemical properties

PUBCHEM ID17243
Molecular Weight (mg/mol)142.2
Molecular FormulaC8H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name2-EHexen-1-ylacetate
Canonical SMILESCCC/C=C/COC(C)=O
PUBCHEM IUPAC INCHIKEYHRHOWZHRCRZVCU-AATRIKPKSA-N
Solubility Level4
Vapour Pressure-0.082

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.952
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.76629
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 2497-18-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2497-18-9 1-Acetoxy-2-hexene

Compound Image


2D Structure

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