AromaDb: A Database of Plant's Aroma Molecules

Benzyl nonanoate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
6471-66-5
:Description

:Fragrance Type
floral aroma

Physical and Chemical properties

PUBCHEM ID80960
Molecular Weight (mg/mol)248.368
Molecular FormulaC16H24O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESCCCCCCCCC(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYKVIQEJMWUXBBQJ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP985.008
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.15873
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 6471-66-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6471-66-5 Benzyl nonanoate

Compound Image


2D Structure

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