AromaDb: A Database of Plant's Aroma Molecules

1,2-Diacetoxypropane Details

: IUPAC Name
Propyleneglycoldiacetate
:Chemical Class
Alkane
:CAS Registry Number
:Description

:Fragrance Type
fruity acetic aroma??????

Physical and Chemical properties

PUBCHEM ID12198
Molecular Weight (mg/mol)160.173
Molecular FormulaC7H12O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
IUPAC NamePropyleneglycoldiacetate
Canonical SMILESCC(=O)OCC(C)OC(C)=O
PUBCHEM IUPAC INCHIKEYMLHOXUWWKVQEJB-RXMQYKEDSA-N
Solubility Level4
Vapour Pressure-0.631

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA52.6
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.238
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 LD503.60087
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1,2-Diacetoxypropane

Compound Image


2D Structure

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