AromaDb: A Database of Plant's Aroma Molecules

4,5-Dimethyl-2-propyloxazole Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
53833-32-2
:Description

:Fragrance Type
Roasted burnt aroma??

Physical and Chemical properties

PUBCHEM ID104620
Molecular Weight (mg/mol)139.199
Molecular FormulaC8H13NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCCCc1nc(C)c(C)o1
PUBCHEM IUPAC INCHIKEYSDRFPOFMNGISHT-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.723

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.539
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.94989
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 53833-32-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 53833-32-2 4,5-Dimethyl-2-propyloxazole

Compound Image


2D Structure

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