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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 Weight:
213.346 g/mol
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
Identifiers:
SMILES:
CCCCCCCCn1sccc1=O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 213.35 g/mol | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=CSN1CCCCCCCC None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=JPMIIZHYYWMHDT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | 2-n-Octyl-4-isothiazolin-3-one None | Legacy Database |
| LogP | 3.2703000000000024 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 213.346 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 213.118735228 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 22.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 61.955000000000034 | RDKit |