AromaDb: A Database of Plant's Aroma Molecules

Diethyl malonate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
105-53-3
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID7761
Molecular Weight (mg/mol)160.173
Molecular FormulaC7H12O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
IUPAC Name
Canonical SMILESCCOC(=O)CC(=O)OCC
PUBCHEM IUPAC INCHIKEYIYXGSMUGOJNHAZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.591

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA39.42
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.754
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD504.60197
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
1 105-53-3 CBR3 Mus musculus diethyl malonate results in increased expression of CBR3 mRNA increases^expression 21382384
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-53-3 Diethyl malonate

Compound Image


2D Structure

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