Food Additive Profile
Pubchem ID 6561
CAS 78-84-2
IUPAC name 2-methylpropanal
Synonyms -
Categories Flavor enhancer
SMILES CC(C)C=O
InCheykey InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Natural YES
E No. -
GHS Siginal -
ADI Value -

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Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
72.107 0 1 1 17.1

*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 Medium Non - Inhibitor Toxic

*Prediction Method

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

References




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