AromaDb: A Database of Plant's Aroma Molecules

Allyloctanoate Details

: IUPAC Name
Allyloctanoate
:Chemical Class
:CAS Registry Number
4230-97-1
:Description

:Fragrance Type
pineapple

Physical and Chemical properties

PUBCHEM ID20219
Molecular Weight (mg/mol)184.281
Molecular FormulaC11H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
IUPAC NameAllyloctanoate
Canonical SMILESC=CCOC(=O)CCCCCCC
PUBCHEM IUPAC INCHIKEYPZGMUSDNQDCNAG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.534

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.585
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 LD501.79523
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 4230-97-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4230-97-1 Allyloctanoate

Compound Image


2D Structure

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