AromaDb: A Database of Plant's Aroma Molecules

Ethyl Hexadecanoate Details

: IUPAC Name
ethyl hexadecanoate
:Chemical Class
:CAS Registry Number
628-97-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12366
Molecular Weight (mg/mol)284.477
Molecular FormulaC18H36O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count16
IUPAC Nameethyl hexadecanoate
Canonical SMILESCCCCCCCCCCCCCCCC(=O)OCC
PUBCHEM IUPAC INCHIKEYXIRNKXNNONJFQO-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.705

Absorption and Metabolism information

XLOGP3 AA7.8
CACTVS TPSA26.3
BBB Level0
Absorption Level2
EXT PPB#Prediction1
AlogP986.967
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 LD5024.646 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
1 628-97-7 TP53 Homo sapiens qHTS assay for small molecule agonists of the p53 signaling pathway Active
2 628-97-7 ATAD5 Homo sapiens qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5 Inactive
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 628-97-7 Ethyl Hexadecanoate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Henna Lawsonia inermis essential oil

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)