CAS No.: 26530-20-1 — Octhilinone (2-辛基-4-异噻唑啉-3-酮 (OIT))

1. Primary Information

English name:	Octhilinone
CAS No.:	26530-20-1
Molecular formula:	C₁₁H₁₉NOS
Molecular weight:	213.34 g/mol
SMILES:	CCCCCCCCN1C(=O)C=CS1
Structural class:
Other identifiers:	2-n-octyl-4-isothiazolin-3-one 2-n-octyl-4-isothiazolin-3-one hydrochloride 2-octyl-3-isothiazolone 2-octyl-4-isothiazolin-3-one Kathon 893

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	1416	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 33 0 0 0 0 0 0 0999 V2000 3.5887 1.7308 0.0129 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -2.0403 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.2525 0.3572 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 0.0466 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0811 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.0176 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 0.1948 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 0.0487 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.1681 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.0748 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2206 -0.0115 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.8640 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -0.4399 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 0.8903 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -0.8287 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 0.9271 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.8275 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 0.9292 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 0.8732 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -0.8863 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 1.1221 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -0.6281 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -0.7731 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 0.9841 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -0.7687 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.9882 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 -1.0220 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 0.7323 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1753 -0.1024 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2214 0.9393 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 -0.8242 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 -1.1403 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 1.4163 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-octyl-1,2-thiazol-3-one

4.2 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

4.3 InChIKey

JPMIIZHYYWMHDT-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCCN1C(=O)C=CS1

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)