Isoamyl 2-methylbutyrate

Food Additive Profile
Pubchem ID 520326
CAS 27625-35-0
IUPAC name 3-methylbutyl 2-methylbutanoate
Synonyms -
Categories Flavor enhancer
SMILES CCC(C)C(=O)OCCC(C)C
InCheykey InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
Natural YES
E No. -
GHS Siginal -
ADI Value -
Download 3D Conformer :
SDF JSON

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
172.268 0 2 6 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 Binder High Non - Inhibitor Non Toxic

*Prediction Method

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

References

External Links
Resources
  1. PubChem
  2. FDA U.S.Food & Drug Administration



Copyright © CSIR-Indian Institute of Toxicology Research| All rights reserved.
Designed & Developed by : Computational Toxicology Facility, CSIR-IITR