Food Additive Profile
Pubchem ID 534969
CAS 89534-74-7
IUPAC name 2-methyl-1-methylsulfanylbut-2-ene
Synonyms -
Categories Flavor enhancer
SMILES CC=C(C)CSC
InCheykey InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3
Natural YES
E No. -
GHS Siginal -
ADI Value -

Download 3D Conformer :

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
116.222 0 1 2 25.3

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Moderate Absorption Slightly Soluble Weaker / Non binder High Non - Inhibitor Non Toxic

*Prediction Method

Toxicity Predicted Parameters
Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability
Carcinogen Non-Toxic Non-Mutagen Irritant Non-Irritant Irritant Degradable

References




Copyright © CSIR-Indian Institute of Toxicology Research| All rights reserved.
Designed & Developed by : Computational Toxicology Facility, CSIR-IITR