Methylisothiazolinone

Description

Methylisothiazolinone is identified by CAS 2682-20-4, molecular formula C4H5NOS and molecular weight 115.01 g/mol. UNII 229D0E1QFA; ChEBI 53620; InChIKey BEGLCMHJXHIJLR-UHFFFAOYSA-N. Boiling Point: BP: 93 °C at 0.03 mm Hg; Melting Point: 50-51 °C; Density: 1.35 g/mL at 25 °C.

Identification

CAS Registry Number	2682-20-4
PubChem CID	39800
Molecular formula	C4H5NOS
Molecular weight	115.01 g/mol
IUPAC name	2-methyl-1,2-thiazol-3-one
InChIKey	BEGLCMHJXHIJLR-UHFFFAOYSA-N
UNII (FDA)	229D0E1QFA
ChEBI ID	CHEBI:53620

Computed Descriptors

Molecular Weight	115.16
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	115.00918496
Monoisotopic Mass	115.00918496
Topological Polar Surface Area	45.6
Heavy Atom Count	7
Formal Charge	0

Physical & Chemical Properties

Boiling Point	BP: 93 °C at 0.03 mm Hg
Melting Point	50-51 °C
Density	1.35 g/mL at 25 °C
Vapor Pressure	0.062 mm Hg at 25 °C
Other Experimental Properties	log Kow = -0.486 at 24 °C

Physical description & handling notes

• Liquid
• Colorless solid; [Merck Index] Dark yellow powder with lumps; [Sigma-Aldrich MSDS]
• Colorless prisms
• Solubility in: acetonitrile 78.6; methanol 79.1; hexane 2.371; xylenol 15.65 (g/100 mL)
• Commercial product is supplied as a clear, light amber liquid, freezing point -18 °C to -21.5 °C; density 1.19 at 20 °C/4 °C; viscosity (23 °C): 5.0 cP. Readily miscible in water, lower alcohols, glycols, other hydrophilic organic solvents. Insoluble in petrolatum /Mixture with methylchloroisothiazolinone/
• Stable under recommended storage conditions.

Regulatory Status

Regulatory & Food Contact

FDA Cumulative Estimated Daily Intake (CEDI): FCS FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS FDA Inventory of Effective Food Contact Substance (FCS) Noti: FCS 2-Methyl-4-isothiazolin-3-one (CAS Reg. No. 2682-20-4) as a 20 percent solution As an antimicrobial agent in adhesives and in components of adhesives for food-contact articles. As an antimic As an antimicrobial agent for preservation of latex emulsions destined for use in latex gloves intended to con

GHS notification summary

3.7% (92 / 2504)

GHS Hazard Classification

GHS notification summary	3.7% (92 / 2504)
Reported hazard statements	H301, H311, H314, H317, H318, H330, H400, H410

Documented Uses

• CIR ingredient: Methylisothiazolinone
• Metal Machining [Category: Heat or Machine]
• Petroleum Production and Refining [Category: Industry]
• Pulp and Paper Processing [Category: Industry]
• Painting (Pigments, Binders, and Biocides) [Category: Paint]
• Working with Glues and Adhesives [Category: Other]

Synonyms

2682-20-4; Methylisothiazolinone; 2-Methyl-4-isothiazolin-3-one; 2-Methyl-3(2H)-isothiazolone; 2-Methyl-4-isothiazoline-3-one; N-methylisothiazolone; 3(2H)-Isothiazolone, 2-methyl-; 2-methyl-3-isothiazolone; n-methylisothiazolin-3-one; Neolone 950; DTXSID2034259; 2-methyl-1,2-thiazol-3(2H)-one; 229D0E1QFA; 2-Methyl-4-isothiazoline-3-ketone; DTXCID0014259; CHEBI:53620

Frequently Asked Questions

What are the CAS number and molecular formula of Methylisothiazolinone?

CAS 2682-20-4; molecular formula C4H5NOS; molecular weight 115.01 g/mol.

What other names is Methylisothiazolinone known by?

2682-20-4, Methylisothiazolinone, 2-Methyl-4-isothiazolin-3-one, 2-Methyl-3(2H)-isothiazolone, 2-Methyl-4-isothiazoline-3-one, N-methylisothiazolone.

What is the regulatory status of Methylisothiazolinone?

Documented regulatory listings: FDA Cumulative Estimated Daily Intake (CEDI): FCS; FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS; FDA Inventory of Effective Food Contact Substance (FCS) Noti: FCS.

Is Methylisothiazolinone classified as hazardous?

3.7% of GHS notifications report no hazard classification (92 of 2504).

What are the key physical properties of Methylisothiazolinone?

Boiling Point: BP: 93 °C at 0.03 mm Hg; Melting Point: 50-51 °C; Density: 1.35 g/mL at 25 °C; Vapor Pressure: 0.062 mm Hg at 25 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.