Octadecyl isocyanate
TL;DR: Octadecyl isocyanate (CAS 112-96-9) is a chemical compound with molecular formula C19H37NO and molecular weight 295.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanatooctadecane
Also Known As: Octadecyl isocyanate, 1-Isocyanatooctadecane, Stearyl isocyanate, Mondur O, Baykanol OI
| Molecular Formula | C19H37NO |
|---|---|
| Molecular Weight | 295.29 g/mol |
| LogP | 9.8 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 17 |
| Exact Mass | 295.2875 |
| Heavy Atoms | 21 |
| Complexity | 234.0 |
Chemical Identifiers
| CAS Number | 112-96-9 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCCN=C=O |
| InChIKey | QWDQYHPOSSHSAW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Octadecyl isocyanate (CAS 112-96-9), with molecular formula C19H37NO and molecular weight 295.29 g/mol. IUPAC: 1-isocyanatooctadecane.
Chemical Property Profile of Octadecyl isocyanate
Property Insights of Octadecyl isocyanate
The XLogP value of 9.8 indicates that Octadecyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, Octadecyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octadecyl isocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Octadecyl isocyanate?
The CAS number of Octadecyl isocyanate is 112-96-9.
What is the molecular formula of Octadecyl isocyanate?
The molecular formula of Octadecyl isocyanate is C19H37NO.
What is the molecular weight of Octadecyl isocyanate?
The molecular weight of Octadecyl isocyanate is 295.29 g/mol.
Where can I buy Octadecyl isocyanate?
You can request a quote for Octadecyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octadecyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for Octadecyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.