Pentaerythrityl tricaprylate
TL;DR: Pentaerythrityl tricaprylate (CAS 59400-09-8) is a chemical compound with molecular formula C29H54O7 and molecular weight 514.39 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(hydroxymethyl)-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
Also Known As: Pentaerythrityl tricaprylate, Pentaerythritol tricaprylate, pentaerythritol trioctanoate, 2-(Hydroxymethyl)-2-(((1-oxooctyl)oxy)methyl)propane-1,3-diyl dioctanoate, 3-hydroxy-2,2-bis[(octanoyloxy)methyl]propyl octanoate
| Molecular Formula | C29H54O7 |
|---|---|
| Molecular Weight | 514.39 g/mol |
| LogP | 8.3 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 28 |
| Exact Mass | 514.38696 |
| Heavy Atoms | 36 |
| Complexity | 488.0 |
Chemical Identifiers
| CAS Number | 59400-09-8 |
|---|---|
| SMILES | CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC)COC(=O)CCCCCCC |
| InChIKey | DXUVYLAXKZHXPW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentaerythrityl tricaprylate (CAS 59400-09-8), with molecular formula C29H54O7 and molecular weight 514.39 g/mol. IUPAC: [2-(hydroxymethyl)-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate.
Chemical Property Profile of Pentaerythrityl tricaprylate
Property Insights of Pentaerythrityl tricaprylate
The XLogP value of 8.3 indicates that Pentaerythrityl tricaprylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Pentaerythrityl tricaprylate. Following Lipinski's Rule of Five, Pentaerythrityl tricaprylate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pentaerythrityl tricaprylate?
The CAS number of Pentaerythrityl tricaprylate is 59400-09-8.
What is the molecular formula of Pentaerythrityl tricaprylate?
The molecular formula of Pentaerythrityl tricaprylate is C29H54O7.
What is the molecular weight of Pentaerythrityl tricaprylate?
The molecular weight of Pentaerythrityl tricaprylate is 514.39 g/mol.
Where can I buy Pentaerythrityl tricaprylate?
You can request a quote for Pentaerythrityl tricaprylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentaerythrityl tricaprylate?
Yes, KEHONG BIO provides custom synthesis services for Pentaerythrityl tricaprylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.