Trimethylolethyl tribenzoate
TL;DR: Trimethylolethyl tribenzoate (CAS 4196-87-6) is a chemical compound with molecular formula C26H24O6 and molecular weight 432.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
Also Known As: Trimethylolethyl tribenzoate, Trimethylolethane tribenzoate, 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, tribenzoate, 2-((Benzoyloxy)methyl)-2-methyl-1,3-propanediol dibenzoate, 2-[(BENZOYLOXY)METHYL]-2-METHYLPROPANE-1,3-DIYL DIBENZOATE
| Molecular Formula | C26H24O6 |
|---|---|
| Molecular Weight | 432.16 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Exact Mass | 432.1573 |
| Heavy Atoms | 32 |
| Complexity | 528.0 |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 4196-87-6 |
|---|---|
| SMILES | CC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3 |
| InChIKey | PJLLCGNQPWXWGL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Trimethylolethyl tribenzoate (CAS 4196-87-6), with molecular formula C26H24O6 and molecular weight 432.16 g/mol. IUPAC: [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate.
Chemical Property Profile of Trimethylolethyl tribenzoate
Property Insights of Trimethylolethyl tribenzoate
The XLogP value of 5.5 indicates that Trimethylolethyl tribenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Trimethylolethyl tribenzoate. Following Lipinski's Rule of Five, Trimethylolethyl tribenzoate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Trimethylolethyl tribenzoate?
The CAS number of Trimethylolethyl tribenzoate is 4196-87-6.
What is the molecular formula of Trimethylolethyl tribenzoate?
The molecular formula of Trimethylolethyl tribenzoate is C26H24O6.
What is the molecular weight of Trimethylolethyl tribenzoate?
The molecular weight of Trimethylolethyl tribenzoate is 432.16 g/mol.
Where can I buy Trimethylolethyl tribenzoate?
You can request a quote for Trimethylolethyl tribenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethylolethyl tribenzoate?
Yes, KEHONG BIO provides custom synthesis services for Trimethylolethyl tribenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.