2-n-Octyl-4-isothiazolin-3-one
TL;DR: 2-n-Octyl-4-isothiazolin-3-one (CAS 26530-20-1) is a chemical compound with molecular formula C11H19NOS and molecular weight 213.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-octyl-1,2-thiazol-3-one
Also Known As: Octhilinone, Pancil, 2-Octyl-4-isothiazolin-3-one, 2-octylisothiazol-3(2H)-one, 2-n-Octyl-4-isothiazolin-3-one
| Molecular Formula | C11H19NOS |
|---|---|
| Molecular Weight | 213.12 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 213.11873 |
| Heavy Atoms | 14 |
| Complexity | 203.0 |
| Melting Point | 15 °C at 101.325 kPa |
| Boiling Point | 120.0 °C at 0.01 mmHg |
| Density | 1.04 at 15.7 °C |
| Solubility | less than 1 mg/mL at 66 °F (NTP, 1992) |
| Flash Point | greater than 93.3 °C |
| Vapor Pressure | 2.98 mmHg at 25.0 °C |
Chemical Identifiers
| CAS Number | 26530-20-1 |
|---|---|
| SMILES | CCCCCCCCN1C(=O)C=CS1 |
| InChIKey | JPMIIZHYYWMHDT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-n-Octyl-4-isothiazolin-3-one (CAS 26530-20-1), with molecular formula C11H19NOS and molecular weight 213.12 g/mol. IUPAC: 2-octyl-1,2-thiazol-3-one.
Chemical Property Profile of 2-n-Octyl-4-isothiazolin-3-one
Property Insights of 2-n-Octyl-4-isothiazolin-3-one
The XLogP value of 3.5 indicates that 2-n-Octyl-4-isothiazolin-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.6 Ų, 2-n-Octyl-4-isothiazolin-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-n-Octyl-4-isothiazolin-3-one 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-n-Octyl-4-isothiazolin-3-one?
The CAS number of 2-n-Octyl-4-isothiazolin-3-one is 26530-20-1.
What is the molecular formula of 2-n-Octyl-4-isothiazolin-3-one?
The molecular formula of 2-n-Octyl-4-isothiazolin-3-one is C11H19NOS.
What is the molecular weight of 2-n-Octyl-4-isothiazolin-3-one?
The molecular weight of 2-n-Octyl-4-isothiazolin-3-one is 213.12 g/mol.
Where can I buy 2-n-Octyl-4-isothiazolin-3-one?
You can request a quote for 2-n-Octyl-4-isothiazolin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-n-Octyl-4-isothiazolin-3-one?
Yes, KEHONG BIO provides custom synthesis services for 2-n-Octyl-4-isothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.