2-Ethylhexyl cyanoacetate
TL;DR: 2-Ethylhexyl cyanoacetate (CAS 13361-34-7) is a chemical compound with molecular formula C11H19NO2 and molecular weight 197.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-ethylhexyl 2-cyanoacetate
Also Known As: 2-Ethylhexyl cyanoacetate, 2-ethylhexyl 2-cyanoacetate, Octyl cyanoacetate, EHCA, Acetic acid, cyano-, 2-ethylhexyl ester
| Molecular Formula | C11H19NO2 |
|---|---|
| Molecular Weight | 197.14 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 197.14159 |
| Heavy Atoms | 14 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 13361-34-7 |
|---|---|
| SMILES | CCCCC(CC)COC(=O)CC#N |
| InChIKey | ZNYBQVBNSXLZNI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Ethylhexyl cyanoacetate (CAS 13361-34-7), with molecular formula C11H19NO2 and molecular weight 197.14 g/mol. IUPAC: 2-ethylhexyl 2-cyanoacetate.
Chemical Property Profile of 2-Ethylhexyl cyanoacetate
Property Insights of 2-Ethylhexyl cyanoacetate
The XLogP value of 3.1 indicates that 2-Ethylhexyl cyanoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, 2-Ethylhexyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ethylhexyl cyanoacetate has 0 hydrogen bond donor(s) and 3 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-Ethylhexyl cyanoacetate?
The CAS number of 2-Ethylhexyl cyanoacetate is 13361-34-7.
What is the molecular formula of 2-Ethylhexyl cyanoacetate?
The molecular formula of 2-Ethylhexyl cyanoacetate is C11H19NO2.
What is the molecular weight of 2-Ethylhexyl cyanoacetate?
The molecular weight of 2-Ethylhexyl cyanoacetate is 197.14 g/mol.
Where can I buy 2-Ethylhexyl cyanoacetate?
You can request a quote for 2-Ethylhexyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ethylhexyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethylhexyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.