3-(methylthio)hexyl acetate

Food Additive Profile
Pubchem ID 62013
CAS 51755-85-2
IUPAC name 3-methylsulfanylhexyl acetate
Synonyms -
Categories Flavor enhancer
SMILES CCCC(CCOC(=O)C)SC
InCheykey InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
Natural YES
E No. -
GHS Siginal -
ADI Value -
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SDF JSON

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
190.301 0 3 7 51.6

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Good Absorption Optimal Solubility 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
Non-Carcinogen Non-Toxic Non-Mutagen Irritant Non-Irritant Irritant Degradable

References

External Links
Resources
  1. PubChem
  2. FDA U.S.Food & Drug Administration



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