Tributyl aconitate
TL;DR: Tributyl aconitate (CAS 79671-06-0) is a chemical compound with molecular formula C18H30O6 and molecular weight 342.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate
Also Known As: Tributyl aconitate, Tributyl prop-1-ene-1,2,3-tricarboxylate, Tri-n-butyl aconitate, Aconitic acid, tributyl ester, Tributyl cis-aconitate
| Molecular Formula | C18H30O6 |
|---|---|
| Molecular Weight | 342.20 g/mol |
| LogP | 3.3328 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 13 |
| Exact Mass | 342.20422 |
| Heavy Atoms | 24 |
| Complexity | 413.73206 |
Chemical Identifiers
| CAS Number | 79671-06-0 |
|---|---|
| SMILES | CCCCOC(=O)C/C(=C/C(=O)OCCCC)/C(=O)OCCCC |
Product Overview
Tributyl aconitate (CAS 79671-06-0), with molecular formula C18H30O6 and molecular weight 342.20 g/mol. IUPAC: tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate.
Chemical Property Profile of Tributyl aconitate
Property Insights of Tributyl aconitate
The XLogP value of 3.3328 indicates that Tributyl aconitate 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 Tributyl aconitate. Following Lipinski's Rule of Five, Tributyl aconitate has 0 hydrogen bond donor(s) and 6 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 Tributyl aconitate?
The CAS number of Tributyl aconitate is 79671-06-0.
What is the molecular formula of Tributyl aconitate?
The molecular formula of Tributyl aconitate is C18H30O6.
What is the molecular weight of Tributyl aconitate?
The molecular weight of Tributyl aconitate is 342.20 g/mol.
Where can I buy Tributyl aconitate?
You can request a quote for Tributyl aconitate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tributyl aconitate?
Yes, KEHONG BIO provides custom synthesis services for Tributyl aconitate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.