Back to Search
Molecule
2-N-Octyl-4-Isothiazolin-3-One
CAS: 26530-20-1 · C11H19NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26530-20-1
- Molecular Formula
- C11H19NOS
- Molecular Mass
- 213.35 g/mol
Identifiers
CAS Registry Number
26530-20-1
SMILES
CCCCCCCCn1sccc1=O
InChI Key
JPMIIZHYYWMHDT-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
Names and Synonyms
- 2-N-Octyl-4-Isothiazolin-3-One Synonym
- 3(2H)-Isothiazolone, 2-octyl- Synonym
- 4-Isothiazolin-3-one, 2-octyl- Synonym
- 2-Octyl-3(2H)-isothiazolone Synonym
- 2-n-Octyl-4-isothiozolin-3-one Synonym
- 2-n-Octyl-3-isothiazolone Synonym
- 2-Octyl-3-isothiazolinone Synonym
- Kathon LP Preservative Synonym
- 2-Octyl-3-isothiazolone Synonym
- 2-n-Octyl-4-isothiazolin-3-one Synonym
- 2-Octyl-4-isothiazolin-3-one Synonym
- Skane M 8 Synonym
- RH 893 Synonym
- 2-Octyl-4-isothiazoline-3-one Synonym
- Octhilinone Synonym
- Pancil Synonym
- Micro-Chek 11 Synonym
- Micro-Chek 11D Synonym
- Kathon SP 70 Synonym
- Kathon 893 Synonym
- Kathon LM Synonym
- Skane 8 Synonym
- Pancil T Synonym
- 2-Octyl-4-isothiazolinone Synonym
- Kathon 4200 Synonym
- 2-n-Octylisothiazolin-3-one Synonym
- Vinyzene IT 3000DIDP Synonym
- Kathon 893F Synonym
- Kathon 893T Synonym
- A-DW Synonym
- Ecoplast PA 20 Synonym
- Ultra-Fresh DM 25 Synonym
- Zonen 0/100 Synonym
- SD 888 Synonym
- 4-Octylisothiazolin-3-one Synonym
- Acticide 45 Synonym
- Acticide OTW Synonym
- Microban LB 6 Synonym
- Zonen O 100 Synonym
- Rosima 243 Synonym
- Levanax BS 50 Synonym
- Biocut TR 120 Synonym
- OIT Synonym
- Acticide WB 909 Synonym
- Acticide OTW 16 Synonym
- OTA 20 Synonym
- n-Octylisothiazolinone Synonym
- M 8 Synonym
- Biotin T Synonym
- OIT 99 Synonym
- Acticide OTA 20 Synonym
- OTW Synonym
- Octylisothiazolinone Synonym
- Acticide CSP Synonym
- Skane M 8-2000 Synonym
- 2-Octyl-2H-isothiazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.35 g/mol | CAS Common Chemistry |
| 213.346 g/mol | RDKit | |
| 214.224 g/mol | chempirical lib | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CSN1CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2-n-Octyl-4-isothiazolin-3-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 3.2703000000000024 | RDKit |
| 3.2703 | RDKit | |
| Molar Refractivity | 61.955000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.8 | chempirical lib | |
| Exact Mass | 213.118735228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 213.35 g/mol. Edit any field — others recompute live.
