AromaDb: A Database of Plant's Aroma Molecules

4,5-Dimethyl-2-isobutyl-3-thiazoline Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
64383-84-2
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID4120025
Molecular Weight (mg/mol)171.308
Molecular FormulaC9H17NS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC Name
Canonical SMILESC/C1=N/[C@@H](CC(C)C)S[C@H]1C
PUBCHEM IUPAC INCHIKEYFDOISHJOXPONIV-DTWKUNHWSA-N
Solubility Level3
Vapour Pressure-1.032

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.461
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.424632
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 64383-84-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 64383-84-2 4,5-Dimethyl-2-isobutyl-3-thiazoline

Compound Image


2D Structure

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