1-Nitrooctan-2-yl acetate
TL;DR: 1-Nitrooctan-2-yl acetate (CAS 6328-91-2) is a chemical compound with molecular formula C10H19NO4 and molecular weight 217.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-nitrooctan-2-yl acetate
Also Known As: 1-nitrooctan-2-yl acetate, 2-acetoxy-1-nitro-octane, 2-Octanol, 1-nitro-,2-acetate
| Molecular Formula | C10H19NO4 |
|---|---|
| Molecular Weight | 217.13 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 217.13141 |
| Heavy Atoms | 15 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 6328-91-2 |
|---|---|
| SMILES | CCCCCCC(C[N+](=O)[O-])OC(=O)C |
| InChIKey | WGLPWYQGGICBOF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Nitrooctan-2-yl acetate (CAS 6328-91-2), with molecular formula C10H19NO4 and molecular weight 217.13 g/mol. IUPAC: 1-nitrooctan-2-yl acetate.
Chemical Property Profile of 1-Nitrooctan-2-yl acetate
Property Insights of 1-Nitrooctan-2-yl acetate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Nitrooctan-2-yl acetate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Nitrooctan-2-yl acetate. Following Lipinski's Rule of Five, 1-Nitrooctan-2-yl acetate has 0 hydrogen bond donor(s) and 4 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 1-Nitrooctan-2-yl acetate?
The CAS number of 1-Nitrooctan-2-yl acetate is 6328-91-2.
What is the molecular formula of 1-Nitrooctan-2-yl acetate?
The molecular formula of 1-Nitrooctan-2-yl acetate is C10H19NO4.
What is the molecular weight of 1-Nitrooctan-2-yl acetate?
The molecular weight of 1-Nitrooctan-2-yl acetate is 217.13 g/mol.
Where can I buy 1-Nitrooctan-2-yl acetate?
You can request a quote for 1-Nitrooctan-2-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Nitrooctan-2-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Nitrooctan-2-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.