异戊酸异丁酯
TL;DR: 异戊酸异丁酯 (CAS 589-59-3) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异戊酸异丁酯
2-methylpropyl 3-methylbutanoate
Also Known As: ISOBUTYL ISOVALERATE, Isobutylisovalerate, 2-Methylpropyl 3-methylbutanoate, Isobutyl isopentanoate, 2-Methylpropyl isovalerate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 117.0 |
| Boiling Point | 168.50 °C. @ 760.00 mm Hg |
| Density | 0.850-0.854 |
| Solubility | miscible with alcohol |
| Refractive Index | 1.404-1.408 |
Chemical Identifiers
| CAS Number | 589-59-3 |
|---|---|
| SMILES | CC(C)CC(=O)OCC(C)C |
| InChIKey | KEBDNKNVCHQIJU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异戊酸异丁酯 (CAS 589-59-3), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: 2-methylpropyl 3-methylbutanoate.
Chemical Property Profile of 异戊酸异丁酯
Property Insights of 异戊酸异丁酯
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异戊酸异丁酯. With a topological polar surface area (TPSA) of 26.3 Ų, 异戊酸异丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异戊酸异丁酯 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 异戊酸异丁酯?
The CAS number of 异戊酸异丁酯 is 589-59-3.
What is the molecular formula of 异戊酸异丁酯?
The molecular formula of 异戊酸异丁酯 is C9H18O2.
What is the molecular weight of 异戊酸异丁酯?
The molecular weight of 异戊酸异丁酯 is 158.13 g/mol.
Where can I buy 异戊酸异丁酯?
You can request a quote for 异戊酸异丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异戊酸异丁酯?
Yes, KEHONG BIO provides custom synthesis services for 异戊酸异丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.