柠檬酸三丁酯
TL;DR: 柠檬酸三丁酯 (CAS 77-94-1) is a chemical compound with molecular formula C18H32O7 and molecular weight 360.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
柠檬酸三丁酯
tributyl 2-hydroxypropane-1,2,3-tricarboxylate
Also Known As: TRIBUTYL CITRATE, Butyl citrate, Tri-n-butyl citrate, Citroflex 4, n-Butyl citrate
| Molecular Formula | C18H32O7 |
|---|---|
| Molecular Weight | 360.21 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 17 |
| Exact Mass | 360.2148 |
| Heavy Atoms | 25 |
| Complexity | 382.0 |
| Density | 1.05 @25 °C |
Chemical Identifiers
| CAS Number | 77-94-1 |
|---|---|
| SMILES | CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O |
| InChIKey | ZFOZVQLOBQUTQQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
柠檬酸三丁酯 (CAS 77-94-1), with molecular formula C18H32O7 and molecular weight 360.21 g/mol. IUPAC: tributyl 2-hydroxypropane-1,2,3-tricarboxylate.
Chemical Property Profile of 柠檬酸三丁酯
Property Insights of 柠檬酸三丁酯
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 柠檬酸三丁酯. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 柠檬酸三丁酯. Following Lipinski's Rule of Five, 柠檬酸三丁酯 has 1 hydrogen bond donor(s) and 7 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 柠檬酸三丁酯?
The CAS number of 柠檬酸三丁酯 is 77-94-1.
What is the molecular formula of 柠檬酸三丁酯?
The molecular formula of 柠檬酸三丁酯 is C18H32O7.
What is the molecular weight of 柠檬酸三丁酯?
The molecular weight of 柠檬酸三丁酯 is 360.21 g/mol.
Where can I buy 柠檬酸三丁酯?
You can request a quote for 柠檬酸三丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 柠檬酸三丁酯?
Yes, KEHONG BIO provides custom synthesis services for 柠檬酸三丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.