AromaDb: A Database of Plant's Aroma Molecules

Benzylcarbinyl caproate Details

: IUPAC Name
Phenethylhexanoate
:Chemical Class
:CAS Registry Number
6290-37-5
:Description

:Fragrance Type
banana

Physical and Chemical properties

PUBCHEM ID61384
Molecular Weight (mg/mol)220.314
Molecular FormulaC14H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC NamePhenethylhexanoate
Canonical SMILESCCCCCC(=O)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEYBUYNWUMUDHPPDS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.961
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.07307
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 6290-37-5
2 6290-37-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6290-37-5 Benzylcarbinyl caproate

Compound Image


2D Structure

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