Methyl Octanoate
TL;DR: Methyl Octanoate (CAS 111-11-5) 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.
methyl octanoate
Also Known As: Methyl octanoate, Methyl caprylate, Caprylic acid methyl ester, Methyl n-octanoate, Methyl octylate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 99.0 |
| Melting Point | -40 °C |
| Boiling Point | 192.9 °C @ 760 mm Hg |
| Density | 0.8775 @ 20 °C |
| Solubility | Insoluble in water; very soluble in alcohol, ether |
| Refractive Index | 1.4170 @ 26 °C; Sadtler Reference Number: 6340 (IR, prism); 518 (IR, grating) |
Chemical Identifiers
| CAS Number | 111-11-5 |
|---|---|
| SMILES | CCCCCCCC(=O)OC |
| InChIKey | JGHZJRVDZXSNKQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl Octanoate (CAS 111-11-5), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: methyl octanoate.
Chemical Property Profile of Methyl Octanoate
Property Insights of Methyl Octanoate
The XLogP value of 3.6 indicates that Methyl 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, Methyl Octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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 Methyl Octanoate?
The CAS number of Methyl Octanoate is 111-11-5.
What is the molecular formula of Methyl Octanoate?
The molecular formula of Methyl Octanoate is C9H18O2.
What is the molecular weight of Methyl Octanoate?
The molecular weight of Methyl Octanoate is 158.13 g/mol.
Where can I buy Methyl Octanoate?
You can request a quote for Methyl Octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl Octanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl Octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.