Food Additive Profile
Pubchem ID 7284
CAS 96-17-3
IUPAC name 2-methylbutanal
Synonyms -
Categories Flavor enhancer
SMILES CCC(C)C=O
InCheykey InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
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
86.134 0 1 2 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 High 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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