AromaDb: A Database of Plant's Aroma Molecules

Dibutyl 1,8-octanedicarboxylate Details

: IUPAC Name
Dibutylsebacate
:Chemical Class
:CAS Registry Number
109-43-3
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID7986
Molecular Weight (mg/mol)314.47
Molecular FormulaC18H34O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC NameDibutylsebacate
Canonical SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC
PUBCHEM IUPAC INCHIKEYPYGXAGIECVVIOZ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-5.33

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA25.78
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP985.486
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 LD5011.24
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
1 109-43-3 NA NA NA NA NA
2 109-43-3 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 109-43-3 Dibutyl 1,8-octanedicarboxylate

Compound Image


2D Structure

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