AromaDb: A Database of Plant's Aroma Molecules

4,5-Dimethyl-2-isobutylthiazole Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
53498-32-1
:Description

:Fragrance Type
vegetative aroma??

Physical and Chemical properties

PUBCHEM ID104513
Molecular Weight (mg/mol)169.292
Molecular FormulaC9H15NS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCc1nc(CC(C)C)sc1C
PUBCHEM IUPAC INCHIKEYNSVPHVLZAKJSGV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.354

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA58.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.395
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 LD500.888098
Ocular IrritancyModerate
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 53498-32-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 53498-32-1 4,5-Dimethyl-2-isobutylthiazole

Compound Image


2D Structure

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