AromaDb: A Database of Plant's Aroma Molecules

Diethyl 2-hydroxybutanedioate Details

: IUPAC Name
Diethylmalate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
winey-fruity

Physical and Chemical properties

PUBCHEM ID24197
Molecular Weight (mg/mol)190.2
Molecular FormulaC8H14O5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameDiethylmalate
Canonical SMILESCCOC(=O)C[C@H](O)C(=O)OCC
PUBCHEM IUPAC INCHIKEYVKNUORWMCINMRB-LURJTMIESA-N
Solubility Level4
Vapour Pressure-2.896

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA25.78
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.137
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 ToxicityToxic
Rat Oral LD503.50629
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Diethyl 2-hydroxybutanedioate

Compound Image


2D Structure

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