Food Additive Profile
Pubchem ID 519786
CAS 2050-01-3
IUPAC name 3-methylbutyl 2-methylpropanoate
Synonyms Isobutyric Acid Isoamyl Ester|3-Methylbutyl 2-methylpropanoate|Propanoic acid, 2-methyl-, 3-methylbutyl ester|3-Methylbutyl isobutyrate
Categories Flavor enhancer
SMILES CC(C)CCOC(=O)C(C)C
InCheykey InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
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
158.241 0 2 5 26.3

*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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