Octane-1,4,7-triyl tridecanoate
TL;DR: Octane-1,4,7-triyl tridecanoate (CAS 5453-36-1) is a chemical compound with molecular formula C38H72O6 and molecular weight 624.53 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,7-di(decanoyloxy)octyl decanoate
Also Known As: Phenol, tetramethyl-, octane-1,4,7-triyl tridecanoate, 4,7-di(decanoyloxy)octyl decanoate, Decanoic acid,1-methyl-1,4,7-heptanetriyl ester (9CI)
| Molecular Formula | C38H72O6 |
|---|---|
| Molecular Weight | 624.53 g/mol |
| LogP | 14.1 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 36 |
| Exact Mass | 624.5329 |
| Heavy Atoms | 44 |
| Complexity | 664.0 |
Chemical Identifiers
| CAS Number | 5453-36-1 |
|---|---|
| SMILES | CCCCCCCCCC(=O)OCCCC(CCC(C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC |
| InChIKey | YUQPLGDFRZAIPX-UHFFFAOYSA-N |
Product Overview
Octane-1,4,7-triyl tridecanoate (CAS 5453-36-1), with molecular formula C38H72O6 and molecular weight 624.53 g/mol. IUPAC: 4,7-di(decanoyloxy)octyl decanoate.
Chemical Property Profile of Octane-1,4,7-triyl tridecanoate
Property Insights of Octane-1,4,7-triyl tridecanoate
The XLogP value of 14.1 indicates that Octane-1,4,7-triyl tridecanoate 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 Octane-1,4,7-triyl tridecanoate. Following Lipinski's Rule of Five, Octane-1,4,7-triyl tridecanoate 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 Octane-1,4,7-triyl tridecanoate?
The CAS number of Octane-1,4,7-triyl tridecanoate is 5453-36-1.
What is the molecular formula of Octane-1,4,7-triyl tridecanoate?
The molecular formula of Octane-1,4,7-triyl tridecanoate is C38H72O6.
What is the molecular weight of Octane-1,4,7-triyl tridecanoate?
The molecular weight of Octane-1,4,7-triyl tridecanoate is 624.53 g/mol.
Where can I buy Octane-1,4,7-triyl tridecanoate?
You can request a quote for Octane-1,4,7-triyl tridecanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octane-1,4,7-triyl tridecanoate?
Yes, KEHONG BIO provides custom synthesis services for Octane-1,4,7-triyl tridecanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.