AromaDb: A Database of Plant's Aroma Molecules

Benzyl caproate Details

: IUPAC Name
Benzylhexanoate
:Chemical Class
:CAS Registry Number
6938-45-0
:Description

:Fragrance Type
jasmine aroma??????

Physical and Chemical properties

PUBCHEM ID23367
Molecular Weight (mg/mol)206.287
Molecular FormulaC13H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC NameBenzylhexanoate
Canonical SMILESCCCCCC(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYHRSXWUSONDBHSP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.64
EXT CYP2D6#Prediction1

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 LD504.87519
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 6938-45-0
2 6938-45-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6938-45-0 Benzyl caproate

Compound Image


2D Structure

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