4-methyl-2-(methylthiomethyl)-2-pentenal

Food Additive Profile
Pubchem ID 71587152
CAS 40878-73-7
IUPAC name (E)-4-methyl-2-(methylsulfanylmethyl)pent-2-enal
Synonyms -
Categories Flavor enhancer
SMILES CC(C)C=C(CSC)C=O
InCheykey InChI=1S/C8H14OS/c1-7(2)4-8(5-9)6-10-3/h4-5,7H,6H2,1-3H3/b8-4+
Natural nan
E No. -
GHS Siginal -
ADI Value -
Download 3D Conformer :
SDF JSON

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
158.259 0 2 4 42.4

*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 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 Irritant Irritant Degradable

References

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



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