Hexyl cyanoacetate
TL;DR: Hexyl cyanoacetate (CAS 13361-53-0) is a chemical compound with molecular formula C9H15NO2 and molecular weight 169.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 2-cyanoacetate
Also Known As: Hexyl cyanoacetate, hexyl 2-cyanoacetate, n-hexyl cyanoacetate, hexylcyanoacetate, n-hexylcyanoacetate
| Molecular Formula | C9H15NO2 |
|---|---|
| Molecular Weight | 169.11 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 169.11028 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 13361-53-0 |
|---|---|
| SMILES | CCCCCCOC(=O)CC#N |
| InChIKey | PWKKBTPSCGLYBR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl cyanoacetate (CAS 13361-53-0), with molecular formula C9H15NO2 and molecular weight 169.11 g/mol. IUPAC: hexyl 2-cyanoacetate.
Chemical Property Profile of Hexyl cyanoacetate
Property Insights of Hexyl cyanoacetate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Hexyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl 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 Hexyl cyanoacetate?
The CAS number of Hexyl cyanoacetate is 13361-53-0.
What is the molecular formula of Hexyl cyanoacetate?
The molecular formula of Hexyl cyanoacetate is C9H15NO2.
What is the molecular weight of Hexyl cyanoacetate?
The molecular weight of Hexyl cyanoacetate is 169.11 g/mol.
Where can I buy Hexyl cyanoacetate?
You can request a quote for Hexyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.