AromaDb: A Database of Plant's Aroma Molecules

Dioctyl adipate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
123-79-5
:Description

:Fragrance Type
Slight fatty aroma??

Physical and Chemical properties

PUBCHEM ID31271
Molecular Weight (mg/mol)370.578
Molecular FormulaC22H42O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count21
IUPAC Name
Canonical SMILESCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
PUBCHEM IUPAC INCHIKEYNEHDRDVHPTWWFG-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-6.889

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA52.6
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.311
EXT CYP2D6#Prediction1

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 LD5019.7524
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
1 123-79-5 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-79-5 Dioctyl adipate

Compound Image


2D Structure

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