AromaDb: A Database of Plant's Aroma Molecules

Acetal Details

: IUPAC Name
1,1-diethoxyethane
:Chemical Class
:CAS Registry Number
105-57-7
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID7765
Molecular Weight (mg/mol)118.178
Molecular FormulaC6H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name1,1-diethoxyethane
Canonical SMILESCCOC(C)OCC
PUBCHEM IUPAC INCHIKEYDHKHKXVYLBGOIT-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.525

Absorption and Metabolism information

XLOGP3 AA0.8
CACTVS TPSA18.46
BBB Level2
Absorption Level1
EXT PPB#Prediction1
AlogP980.777
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.09557
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 105-57-7
2 105-57-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-57-7 Acetal

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures