Isopropyl caprylate
TL;DR: Isopropyl caprylate (CAS 5458-59-3) 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.
propan-2-yl octanoate
Also Known As: Isopropyl n-Octanoate, ISOPROPYL OCTANOATE, isopropyl caprylate, propan-2-yl octanoate, n-Caprylic acid isopropyl ester
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.9 |
| 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 |
Chemical Identifiers
| CAS Number | 5458-59-3 |
|---|---|
| SMILES | CCCCCCCC(=O)OC(C)C |
| InChIKey | WCGIIHOFOFCKSM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl caprylate (CAS 5458-59-3), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: propan-2-yl octanoate.
Chemical Property Profile of Isopropyl caprylate
Property Insights of Isopropyl caprylate
The XLogP value of 3.9 indicates that Isopropyl caprylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl caprylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl caprylate 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 Isopropyl caprylate?
The CAS number of Isopropyl caprylate is 5458-59-3.
What is the molecular formula of Isopropyl caprylate?
The molecular formula of Isopropyl caprylate is C11H22O2.
What is the molecular weight of Isopropyl caprylate?
The molecular weight of Isopropyl caprylate is 186.16 g/mol.
Where can I buy Isopropyl caprylate?
You can request a quote for Isopropyl caprylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl caprylate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl caprylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.