己酸异丁酯
TL;DR: 己酸异丁酯 (CAS 105-79-3) is a chemical compound with molecular formula C10H20O2 and molecular weight 172.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
己酸异丁酯
2-methylpropyl hexanoate
Also Known As: Isobutyl hexanoate, Isobutyl caproate, 2-METHYLPROPYL HEXANOATE, Hexanoic acid, 2-methylpropyl ester, Hexanoic acid, isobutyl ester
| Molecular Formula | C10H20O2 |
|---|---|
| Molecular Weight | 172.15 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 172.14633 |
| Heavy Atoms | 12 |
| Complexity | 119.0 |
| Density | 0.854-0.858 |
| Solubility | 1 ml in 2 ml 80% alcohol (in ethanol) |
| Refractive Index | 1.410-1.418 |
Chemical Identifiers
| CAS Number | 105-79-3 |
|---|---|
| SMILES | CCCCCC(=O)OCC(C)C |
| InChIKey | UXUPPWPIGVTVQI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
己酸异丁酯 (CAS 105-79-3), with molecular formula C10H20O2 and molecular weight 172.15 g/mol. IUPAC: 2-methylpropyl hexanoate.
Chemical Property Profile of 己酸异丁酯
Property Insights of 己酸异丁酯
The XLogP value of 3.4 indicates that 己酸异丁酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 己酸异丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 己酸异丁酯 has 0 hydrogen bond donor(s) and 2 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 己酸异丁酯?
The CAS number of 己酸异丁酯 is 105-79-3.
What is the molecular formula of 己酸异丁酯?
The molecular formula of 己酸异丁酯 is C10H20O2.
What is the molecular weight of 己酸异丁酯?
The molecular weight of 己酸异丁酯 is 172.15 g/mol.
Where can I buy 己酸异丁酯?
You can request a quote for 己酸异丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 己酸异丁酯?
Yes, KEHONG BIO provides custom synthesis services for 己酸异丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.