Methyl 2-octynoate
TL;DR: Methyl 2-octynoate (CAS 111-12-6) is a chemical compound with molecular formula C9H14O2 and molecular weight 154.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl oct-2-ynoate
Also Known As: Methyl 2-octynoate, Methyl oct-2-ynoate, Folione, Methyl heptine carbonate, Methyl 2-octynate
| Molecular Formula | C9H14O2 |
|---|---|
| Molecular Weight | 154.10 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 154.09938 |
| Heavy Atoms | 11 |
| Complexity | 170.0 |
| Boiling Point | 217.00 to 220.00 °C. @ 760.00 mm Hg |
| Density | 0.919-0.924 |
| Solubility | Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in water, glycerin |
| Refractive Index | 1.443-1.449 |
Chemical Identifiers
| CAS Number | 111-12-6 |
|---|---|
| SMILES | CCCCCC#CC(=O)OC |
| InChIKey | FRLZQXRXIKQFNS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-octynoate (CAS 111-12-6), with molecular formula C9H14O2 and molecular weight 154.10 g/mol. IUPAC: methyl oct-2-ynoate.
Chemical Property Profile of Methyl 2-octynoate
Property Insights of Methyl 2-octynoate
The XLogP value of 3.2 indicates that Methyl 2-octynoate 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 2-octynoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-octynoate 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 2-octynoate?
The CAS number of Methyl 2-octynoate is 111-12-6.
What is the molecular formula of Methyl 2-octynoate?
The molecular formula of Methyl 2-octynoate is C9H14O2.
What is the molecular weight of Methyl 2-octynoate?
The molecular weight of Methyl 2-octynoate is 154.10 g/mol.
Where can I buy Methyl 2-octynoate?
You can request a quote for Methyl 2-octynoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-octynoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-octynoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.