3(2H)-Isothiazolone, 5-chloro-2-methyl-, mixt. with 2-methyl-3(2H)-isothiazolone (CAS 55965-84-9) — Citrus N/A Note Fragrance Ingredient
3(2H)_-_Isothiazolone, 5-_chloro-_2-_methyl-_, mixt. with 2-_methyl-_3(2H)_-_isothiazolone
CAS 55965-84-9
What Is 3(2H)_-_Isothiazolone, 5-_chloro-_2-_methyl-_, mixt. with 2-_methyl-_3(2H)_-_isothiazolone?
This synthetic compound is primarily used as a preservative in industrial and household products, not in perfumery. You might encounter it in cleaning agents or water treatment systems where microbial control is needed. While effective for its intended purpose, this ingredient has no fragrance applications and is strictly regulated due to its biocidal properties.
Safety Profile
PROFESSIONAL USEWhat Does 3(2H)_-_Isothiazolone, 5-_chloro-_2-_methyl-_, mixt. with 2-_methyl-_3(2H)_-_isothiazolone Smell Like?
This compound is not used in perfumery and has no desirable olfactory characteristics. As a biocide, its presence would be considered a contamination in fragrance applications.
2D Molecular Structure
SMILES: CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl
Chemistry, Properties & Perfumer Guide
The Chemistry
This is a synthetic isothiazolone mixture used exclusively as a biocide. The compound acts by disrupting microbial metabolic pathways through thiol group interactions. It’s produced through chlorination of methyl-substituted isothiazolone precursors. The mixture demonstrates broad-spectrum antimicrobial activity against bacteria, fungi, and algae in industrial applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | 0.0015-0.05% | As regulated | Preservative only |
Classic Accords
Tip: This compound should never be used in fragrance formulations.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not approved for fragrance use by IFRA.
GHS Classification
RIFM Assessment
Not evaluated by RIFM as it has no fragrance applications.
Sustainability
This synthetic biocide is manufactured for specific industrial preservation needs. Its environmental impact is carefully controlled through wastewater treatment regulations due to aquatic toxicity. The compound degrades slowly in the environment and requires proper disposal procedures.
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Ingredient Data Sheet
CAS 55965-84-9Physical Properties
| Molecular Weight | 264.8 g/mol🔬 PubChem |
| SMILES | CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl🔬 PubChem |
Odor & Flavor
| Functional Groups | aromatic💻 RDKit |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID4044246
Physical Properties
| Molecular Weight | 264.8 g/mol🔬 PubChem |
Molecular Descriptors
| Topological Polar Surface Area | 44 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 6 count💻 Computed |
| Aromatic Rings | 2 count💻 Computed |
| Molar Refractivity | 64.13 cm^3/mol💻 Computed |
Data Sources:
🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.
