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2-Octyl-2H-isothiazol-3-one Structure

2-Octyl-2H-isothiazol-3-one

Chemical Properties

Melting point <25 °C
Boiling point 120°C
Density  1.04
vapor pressure  4.9hPa at 25℃
refractive index  1.5500 (estimate)
Flash point 23℃
storage temp.  Sealed in dry,2-8°C
solubility  Chloroform (Slightly), Ethyl Acetate (Slightly)
pka -2.04±0.20(Predicted)
color  White or Colorless to Yellow
Water Solubility  <0.1 g/100 mL at 19 ºC
Merck  14,6755
BRN  1211137
Henry's Law Constant 4.8×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Stability Stable. Incompatible with strong oxidizing agents.
Major Application agriculture
environmental
Cosmetics Ingredients Functions ANTIMICROBIAL
InChI 1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
InChIKey JPMIIZHYYWMHDT-UHFFFAOYSA-N
SMILES CCCCCCCCN1SC=CC1=O
LogP 2.61 at 25℃
CAS DataBase Reference 26530-20-1(CAS DataBase Reference)
NIST Chemistry Reference 3(2H)-isothiazolone, 2-octyl-(26530-20-1)
EPA Substance Registry System Octhilinone (26530-20-1)

Safety Information

Hazard Codes  T;N,N,T
Risk Statements  22-23/24-34-43-50/53
Safety Statements  1/2-26-36/37/39-45-60-61
RIDADR  2922
WGK Germany  3
RTECS  NX8156900
TSCA  TSCA listed
HazardClass  8
PackingGroup  III
HS Code  29341000
Storage Class 6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials
Hazard Classifications Acute Tox. 2 Inhalation
Acute Tox. 3 Dermal
Acute Tox. 3 Oral
Aquatic Acute 1
Aquatic Chronic 1
Eye Dam. 1
Skin Corr. 1B
Skin Sens. 1A
Hazardous Substances Data 26530-20-1(Hazardous Substances Data)
Toxicity LD50 orl-rat: 550 mg/kg MosJN# 15AUG79

MSDS

Usage And Synthesis

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