AromaDb: A Database of Plant's Aroma Molecules

Acetone propylene glycol ketal Details

: IUPAC Name
2,2,4-Trimethyl-1,3-oxacyclopentane
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID62384
Molecular Weight (mg/mol)116.162
Molecular FormulaC6H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name2,2,4-Trimethyl-1,3-oxacyclopentane
Canonical SMILESC[C@@H]1COC(C)(C)O1
PUBCHEM IUPAC INCHIKEYALTFLAPROMVXNX-RXMQYKEDSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level4
Absorption Level1
EXT PPB#Prediction0
AlogP980.215
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.53579
Ocular IrritancySevere
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 Acetone propylene glycol ketal

Compound Image


2D Structure

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