AromaDb: A Database of Plant's Aroma Molecules

1-Octen-3-Yl Acetate Details

: IUPAC Name
oct-1-en-3-yl acetate
:Chemical Class
Ester
:CAS Registry Number
06-10-42
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID17121
Molecular Weight (mg/mol)170.249
Molecular FormulaC10H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Nameoct-1-en-3-yl acetate
Canonical SMILESC=CC(CCCCC)OC(C)=O
PUBCHEM IUPAC INCHIKEYDOJDQRFOTHOBEK-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.749

Absorption and Metabolism information

XLOGP3 AA3.1
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.907
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.22494 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 06-10-42
2 06-10-42 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 06-10-42 1-Octen-3-Yl Acetate

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
2 Chikras Chukrasia tabularis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)