Isobutyl gallate
TL;DR: Isobutyl gallate (CAS 3856-05-1) is a chemical compound with molecular formula C11H14O5 and molecular weight 226.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 3,4,5-trihydroxybenzoate
Also Known As: Isobutyl gallate, Isobutyl 3,4,5-trihydroxybenzoate, Gallic acid iso-butyl ester, Gallic Acid Isobutyl Ester, 2-methylpropyl 3,4,5-trihydroxybenzoate
| Molecular Formula | C11H14O5 |
|---|---|
| Molecular Weight | 226.08 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.08412 |
| Heavy Atoms | 16 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 3856-05-1 |
|---|---|
| SMILES | CC(C)COC(=O)C1=CC(=C(C(=C1)O)O)O |
| InChIKey | UCLHVCFKZSLALE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl gallate (CAS 3856-05-1), with molecular formula C11H14O5 and molecular weight 226.08 g/mol. IUPAC: 2-methylpropyl 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Isobutyl gallate
Property Insights of Isobutyl gallate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl gallate. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Isobutyl gallate. Following Lipinski's Rule of Five, Isobutyl gallate has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isobutyl gallate?
The CAS number of Isobutyl gallate is 3856-05-1.
What is the molecular formula of Isobutyl gallate?
The molecular formula of Isobutyl gallate is C11H14O5.
What is the molecular weight of Isobutyl gallate?
The molecular weight of Isobutyl gallate is 226.08 g/mol.
Where can I buy Isobutyl gallate?
You can request a quote for Isobutyl gallate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl gallate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl gallate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.