Isobutyl octanoate
TL;DR: Isobutyl octanoate (CAS 5461-06-3) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl octanoate
Also Known As: Isobutyl octanoate, Isobutyl caprylate, 2-methylpropyl octanoate, Isobutyl n-Octanoate, iso-Butyl caprylate
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 200.17763 |
| Heavy Atoms | 14 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 5461-06-3 |
|---|---|
| SMILES | CCCCCCCC(=O)OCC(C)C |
| InChIKey | CFQRBRGFNFRMBD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl octanoate (CAS 5461-06-3), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: 2-methylpropyl octanoate.
Chemical Property Profile of Isobutyl octanoate
Property Insights of Isobutyl octanoate
The XLogP value of 4.4 indicates that Isobutyl octanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl octanoate 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 Isobutyl octanoate?
The CAS number of Isobutyl octanoate is 5461-06-3.
What is the molecular formula of Isobutyl octanoate?
The molecular formula of Isobutyl octanoate is C12H24O2.
What is the molecular weight of Isobutyl octanoate?
The molecular weight of Isobutyl octanoate is 200.18 g/mol.
Where can I buy Isobutyl octanoate?
You can request a quote for Isobutyl octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl octanoate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.