AromaDb: A Database of Plant's Aroma Molecules

Ethyl hexanoate Details

: IUPAC Name
ethyl hexanoate
:Chemical Class
:CAS Registry Number
123-66-0
:Description

:Fragrance Type
apple

Physical and Chemical properties

PUBCHEM ID31265
Molecular Weight (mg/mol)144.211
Molecular FormulaC8H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Nameethyl hexanoate
Canonical SMILESCCCCCC(=O)OCC
PUBCHEM IUPAC INCHIKEYSHZIWNPUGXLXDT-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.026

Absorption and Metabolism information

XLOGP3 AA2.4
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.405
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 LD507.70647 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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
1 123-66-0 TP53 Homo sapiens qHTS assay for small molecule agonists of the p53 signaling pathway Active
2 123-66-0 ATAD5 Homo sapiens qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5 Active
3 123-66-0 Homo sapiens DSSTox (EPAFHM) EPA Fathead Minnow Acute Toxicity Active
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-66-0 Ethyl hexanoate

Compound Image


2D Structure

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(External database - ChemAxon)