AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-2-thiazoline Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
29926-41-8
:Description

:Fragrance Type
grassy aroma

Physical and Chemical properties

PUBCHEM ID169110
Molecular Weight (mg/mol)129.184
Molecular FormulaC5H7NOS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCC(=O)/C1=N/CCS1
PUBCHEM IUPAC INCHIKEYFZOZFDAMVVEZSJ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.207

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA42.85
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.534
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.303539
Ocular IrritancyMild
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 29926-41-8 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 29926-41-8 2-Acetyl-2-thiazoline

Compound Image


2D Structure

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