AromaDb: A Database of Plant's Aroma Molecules

3-Octenylacetate Details

: IUPAC Name
oct-1-enyl acetate
:Chemical Class
Ester
:CAS Registry Number
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID520583
Molecular Weight (mg/mol)170.249
Molecular FormulaC10H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Nameoct-1-enyl acetate
Canonical SMILESCCCCCC/C=C/OC(C)=O
PUBCHEM IUPAC INCHIKEYBQZSFXARLMHSGX-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.031

Absorption and Metabolism information

XLOGP3 AA3.4
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.788
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.61948 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-Octenylacetate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil

Compound Image


2D Structure

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(External database - ChemAxon)