己酸异戊酯
TL;DR: 己酸异戊酯 (CAS 2198-61-0) is a chemical compound with molecular formula C11H22O2 and molecular weight 186.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
己酸异戊酯
3-methylbutyl hexanoate
Also Known As: Isopentyl hexanoate, ISOAMYL HEXANOATE, Isoamyl caproate, 3-Methylbutyl hexanoate, Isopentyl caproate
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 186.16199 |
| Heavy Atoms | 13 |
| Complexity | 130.0 |
| Boiling Point | 225.00 to 226.00 °C. @ 760.00 mm Hg |
| Density | 0.858 - 0.863 |
| Solubility | Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water |
| Refractive Index | 1.418 - 1.422 |
Chemical Identifiers
| CAS Number | 2198-61-0 |
|---|---|
| SMILES | CCCCCC(=O)OCCC(C)C |
| InChIKey | XVSZRAWFCDHCBP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
己酸异戊酯 (CAS 2198-61-0), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: 3-methylbutyl hexanoate.
Chemical Property Profile of 己酸异戊酯
Property Insights of 己酸异戊酯
The XLogP value of 3.7 indicates that 己酸异戊酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 己酸异戊酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 己酸异戊酯 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 己酸异戊酯?
The CAS number of 己酸异戊酯 is 2198-61-0.
What is the molecular formula of 己酸异戊酯?
The molecular formula of 己酸异戊酯 is C11H22O2.
What is the molecular weight of 己酸异戊酯?
The molecular weight of 己酸异戊酯 is 186.16 g/mol.
Where can I buy 己酸异戊酯?
You can request a quote for 己酸异戊酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 己酸异戊酯?
Yes, KEHONG BIO provides custom synthesis services for 己酸异戊酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.