AromaDb: A Database of Plant's Aroma Molecules

Diisopropyl adipate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
6938-94-9
:Description

:Fragrance Type
Sweet oniony aroma

Physical and Chemical properties

PUBCHEM ID23368
Molecular Weight (mg/mol)230.308
Molecular FormulaC12H22O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name
Canonical SMILESCC(C)OC(=O)CCCCC(=O)OC(C)C
PUBCHEM IUPAC INCHIKEYZDQWESQEGGJUCH-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.372

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP982.457
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.50543
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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 6938-94-9 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6938-94-9 Diisopropyl adipate

Compound Image


2D Structure

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