AromaDb: A Database of Plant's Aroma Molecules

Allyl nonanoate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
7493-72-3
:Description

:Fragrance Type
pineapple

Physical and Chemical properties

PUBCHEM ID61410
Molecular Weight (mg/mol)198.308
Molecular FormulaC12H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESC=CCOC(=O)CCCCCCCC
PUBCHEM IUPAC INCHIKEYMFLWLDDOGSNSKO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.988

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA39.44
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP984.041
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 LD502.09452
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 7493-72-3
2 7493-72-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7493-72-3 Allyl nonanoate

Compound Image


2D Structure

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