AromaDb: A Database of Plant's Aroma Molecules

Amyl caproate Details

: IUPAC Name
n-Amylhexanoate
:Chemical Class
:CAS Registry Number
638-25-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID10886
Molecular Weight (mg/mol)186.297
Molecular FormulaC13H26O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Namen-Amylhexanoate
Canonical SMILESCCCCCCCC(=O)OCCCCC
PUBCHEM IUPAC INCHIKEYGJWGZSBNFSBUPX-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.217

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.79
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.841
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 LD506.29878
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
1 638-25-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 638-25-5 Amyl caproate

Compound Image


2D Structure

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