AromaDb: A Database of Plant's Aroma Molecules

Diisobutyl adipate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
141-04-8
:Description

:Fragrance Type
Bland aroma??

Physical and Chemical properties

PUBCHEM ID8831
Molecular Weight (mg/mol)258.362
Molecular FormulaC14H26O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESCC(C)COC(=O)CCCCC(=O)OCC(C)C
PUBCHEM IUPAC INCHIKEYRDOFJDLLWVCMRU-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-3.35

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.387
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.16705
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
1 141-04-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 141-04-8 Diisobutyl adipate

Compound Image


2D Structure

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