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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 Mass:
213.35 g/mol
Names and Synonyms:
2-N-Octyl-4-Isothiazolin-3-One
3(2H)-Isothiazolone, 2-octyl-
4-Isothiazolin-3-one, 2-octyl-
2-Octyl-3(2H)-isothiazolone
2-n-Octyl-4-isothiozolin-3-one
2-n-Octyl-3-isothiazolone
2-Octyl-3-isothiazolinone
Kathon LP Preservative
2-Octyl-3-isothiazolone
2-n-Octyl-4-isothiazolin-3-one
2-Octyl-4-isothiazolin-3-one
Skane M 8
RH 893
2-Octyl-4-isothiazoline-3-one
Octhilinone
Pancil
Micro-Chek 11
Micro-Chek 11D
Kathon SP 70
Kathon 893
Kathon LM
Skane 8
Pancil T
2-Octyl-4-isothiazolinone
Kathon 4200
2-n-Octylisothiazolin-3-one
Vinyzene IT 3000DIDP
Kathon 893F
Kathon 893T
A-DW
Ecoplast PA 20
Ultra-Fresh DM 25
Zonen 0/100
SD 888
4-Octylisothiazolin-3-one
Acticide 45
Acticide OTW
Microban LB 6
Zonen O 100
Rosima 243
Levanax BS 50
Biocut TR 120
OIT
Acticide WB 909
Acticide OTW 16
OTA 20
n-Octylisothiazolinone
M 8
Biotin T
OIT 99
Acticide OTA 20
OTW
Octylisothiazolinone
Acticide CSP
Skane M 8-2000
2-Octyl-2H-isothiazol-3-one
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
Key Properties
Boiling Point
120 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.35 g/mol | CAS Common Chemistry |
| 213.346 g/mol | RDKit | |
| 213.118735228 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 |
| 13 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 3.2703000000000024 | RDKit |
| 3.2703 | RDKit | |
| 2.9 | chempirical lib | |
| Molar Refractivity | 61.955000000000034 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.8 | chempirical lib |
