2-Octynoic acid, 3-methylbutyl ester
TL;DR: 2-Octynoic acid, 3-methylbutyl ester (CAS 68555-60-2) is a chemical compound with molecular formula C13H22O2 and molecular weight 210.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbutyl oct-2-ynoate
Also Known As: Isoamyl 2-octynoate, 3-Methylbutyl oct-2-ynoate, Isoamyl heptine carbonate, 2-Octynoic Acid Isoamyl Ester, Isopentyl 2-Octynoate
| Molecular Formula | C13H22O2 |
|---|---|
| Molecular Weight | 210.16 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 210.16199 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 68555-60-2 |
|---|---|
| SMILES | CCCCCC#CC(=O)OCCC(C)C |
| InChIKey | OTJSOSMJTUKXJR-UHFFFAOYSA-N |
Product Overview
2-Octynoic acid, 3-methylbutyl ester (CAS 68555-60-2), with molecular formula C13H22O2 and molecular weight 210.16 g/mol. IUPAC: 3-methylbutyl oct-2-ynoate.
Chemical Property Profile of 2-Octynoic acid, 3-methylbutyl ester
Property Insights of 2-Octynoic acid, 3-methylbutyl ester
The XLogP value of 4.9 indicates that 2-Octynoic acid, 3-methylbutyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Octynoic acid, 3-methylbutyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Octynoic acid, 3-methylbutyl ester 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 2-Octynoic acid, 3-methylbutyl ester?
The CAS number of 2-Octynoic acid, 3-methylbutyl ester is 68555-60-2.
What is the molecular formula of 2-Octynoic acid, 3-methylbutyl ester?
The molecular formula of 2-Octynoic acid, 3-methylbutyl ester is C13H22O2.
What is the molecular weight of 2-Octynoic acid, 3-methylbutyl ester?
The molecular weight of 2-Octynoic acid, 3-methylbutyl ester is 210.16 g/mol.
Where can I buy 2-Octynoic acid, 3-methylbutyl ester?
You can request a quote for 2-Octynoic acid, 3-methylbutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Octynoic acid, 3-methylbutyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Octynoic acid, 3-methylbutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.