Food Additive Profile
Pubchem ID 6569
CAS 78-93-3
IUPAC name butan-2-one
Synonyms -
Categories Flavor enhancer
SMILES CCC(=O)C
InCheykey InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
Natural YES
E No. -
GHS Siginal Danger
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
Moderate Absorption Optimal Solubility Weaker / Non binder Medium 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




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