Pentaerythrityl Tetrabenzoate
TL;DR: Pentaerythrityl Tetrabenzoate (CAS 4196-86-5) is a chemical compound with molecular formula C33H28O8 and molecular weight 552.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
Also Known As: Pentaerythritol tetrabenzoate, Pentaerythrityl Tetrabenzoate, Benzoflex S-552, Uniplex 552, 3-Chlorobenzotrichloride
| Molecular Formula | C33H28O8 |
|---|---|
| Molecular Weight | 552.18 g/mol |
| LogP | 6.5 |
| Topological Polar Surface Area | 105.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 16 |
| Exact Mass | 552.1784 |
| Heavy Atoms | 41 |
| Complexity | 704.0 |
| Melting Point | 207 to 100.0 °C |
| Density | 1.2801 at 30.0 °C |
| Solubility | less than 1 mg/mL at 66 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 4196-86-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4 |
| InChIKey | MINJAOUGXYRTEI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentaerythrityl Tetrabenzoate (CAS 4196-86-5), with molecular formula C33H28O8 and molecular weight 552.18 g/mol. IUPAC: [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate.
Chemical Property Profile of Pentaerythrityl Tetrabenzoate
Property Insights of Pentaerythrityl Tetrabenzoate
The XLogP value of 6.5 indicates that Pentaerythrityl Tetrabenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Pentaerythrityl Tetrabenzoate. Following Lipinski's Rule of Five, Pentaerythrityl Tetrabenzoate has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pentaerythrityl Tetrabenzoate?
The CAS number of Pentaerythrityl Tetrabenzoate is 4196-86-5.
What is the molecular formula of Pentaerythrityl Tetrabenzoate?
The molecular formula of Pentaerythrityl Tetrabenzoate is C33H28O8.
What is the molecular weight of Pentaerythrityl Tetrabenzoate?
The molecular weight of Pentaerythrityl Tetrabenzoate is 552.18 g/mol.
Where can I buy Pentaerythrityl Tetrabenzoate?
You can request a quote for Pentaerythrityl Tetrabenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentaerythrityl Tetrabenzoate?
Yes, KEHONG BIO provides custom synthesis services for Pentaerythrityl Tetrabenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.