Food Additive Profile
Pubchem ID 246728
CAS 106-68-3
IUPAC name octan-3-one
Synonyms -
Categories Flavor enhancer
SMILES CCCCCC(=O)CC
InCheykey InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
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
128.215 0 1 5 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 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 Non-Irritant Irritant Degradable

References




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