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 ID | 104513 |
Molecular Weight (mg/mol) | 169.292 |
Molecular Formula | C9H15NS |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 1 |
IUPAC Name | |
Canonical SMILES | Cc1nc(CC(C)C)sc1C |
PUBCHEM IUPAC INCHIKEY | NSVPHVLZAKJSGV-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | -1.354 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 58.2 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 2.395 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 0.888098 |
Ocular Irritancy | Moderate |
Hepatotoxic#Prediction | 1 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | Mild |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
53498-32-1 |
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