5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
C12H18N2O2
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Identification
- CAS Number
- 4098-71-9
- EC Number
- 223-861-6
- UN Number
- 2290
- Index Number
- 615-008-00-5
- PubChem CID
- 169132
Physical-chemical properties
- Molecular Formula
- C12H18N2O2
- Molar Mass
- 222.28 g/mol
- IUPAC Name
- 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Chemical Identifiers
- InChI
- InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
- InChI Key
- NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Overview
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CAS 4098-71-9) is a cycloaliphatic diisocyanate monomer with two reactive isocyanate functional groups used in polyurethane synthesis. This specialized diisocyanate compound belongs to the family of cycloaliphatic isocyanates, distinguished by its unique cyclohexane ring structure bearing two isocyanate groups and multiple methyl substituents. The molecular formula C12H18N2O2 reflects its complex architecture, which provides enhanced reactivity and specific performance characteristics in polyurethane applications. Unlike aromatic isocyanates such as 1-chloro-4-isocyanatobenzene, this cycloaliphatic structure offers superior UV stability and weather resistance properties. The compound presents significant safety considerations due to its classification under multiple hazard categories. It exhibits acute toxicity (Category 1), severe skin and eye corrosion potential, and acts as a respiratory and skin sensitizer. The presence of GHS pictograms including skull and crossbones, corrosion, health hazard, and environmental symbols underscores the need for specialized handling protocols and appropriate personal protective equipment. In industrial applications, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane serves primarily as a building block for high-performance polyurethane systems. Its primary uses include the production of light-stable polyurethane coatings for automotive and aerospace applications, where UV resistance is critical. The compound also finds application in specialty elastomers and adhesives requiring exceptional durability and chemical resistance. Additionally, it serves as a crosslinking agent in polyurethane foams designed for demanding environmental conditions. OYSI maintains strategic inventory of this specialized diisocyanate to support European manufacturers requiring reliable access to high-quality cycloaliphatic isocyanate monomers for advanced polyurethane applications.
Safety & Classification
Acute Tox. 1; Skin Corr. 1; Eye Dam. 1; Resp. Sens. 1; Skin Sens. 1A; Aquatic Chronic 2
GHS Pictograms
Skull and Crossbones
GHS06
Acute toxicity. Fatal if swallowed, in contact with skin, or if inhaled.
Corrosion
GHS05
Corrosive. Causes severe skin burns and eye damage.
Health Hazard
GHS08
Serious health hazard. May cause cancer, organ damage, or genetic defects.
Environment
GHS09
Environmental hazard. Toxic to aquatic life with long lasting effects.
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Inhalation
Measures if vapours or dust are inhaled
Skin Contact
Measures if substance contacts the skin
General Measures
Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)
First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.
Transport (ADR)
| UN Number | 2290 |
| ADR Class | 6.1 |
| Packing Group | III |
| Tunnel Code | E |
| Proper Shipping Name | Isophorondiisocyanat |
| Marine Pollutant | No |
Frequently Asked Questions
What is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is an organic chemical compound with the molecular formula C12H18N2O2 and CAS number 4098-71-9. This substance belongs to the isocyanate family, characterized by the presence of two reactive isocyanate groups (-NCO) in its molecular structure. With a molecular weight of 222.28 g/mol, it is classified as a highly hazardous chemical requiring strict safety measures during handling and use.
What are the physicochemical properties of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is typically a liquid at room temperature with characteristic properties common to aliphatic isocyanates. As an isocyanate compound, it generally exhibits low solubility in water but good solubility in organic solvents. The substance may have a sharp, pungent odor typical of isocyanate compounds. Its two reactive isocyanate groups make it highly reactive with compounds containing active hydrogen atoms, particularly water and alcohols.
What is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane used for?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is primarily used as a hardener and crosslinking agent in polyurethane chemistry. Its dual isocyanate functionality makes it valuable for producing flexible and rigid polyurethane foams, coatings, adhesives, and elastomers. The compound is commonly employed in industrial applications requiring durable, chemical-resistant materials. It serves as a key intermediate in the manufacture of specialized polyurethane products where enhanced mechanical properties and chemical resistance are required.
How to safely handle 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane requires extreme caution during handling due to its high toxicity and corrosive properties. Essential personal protective equipment includes respiratory protection with appropriate filters, chemical-resistant gloves, full-face protection, and impervious clothing. Work must be conducted in well-ventilated areas or under fume extraction systems. Avoid skin and eye contact completely, and prevent inhalation of vapors. Emergency eyewash stations and safety showers should be readily accessible in work areas.
How to properly store 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane must be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep strictly away from moisture, water, alcohols, amines, and other compounds containing active hydrogen. Storage areas should be equipped with appropriate ventilation systems and emergency response equipment. Containers should be clearly labeled and stored in areas accessible only to trained personnel. Regular inspection of container integrity is essential to prevent leaks.
What to do in case of contact with 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
In case of skin contact with 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane, immediately remove contaminated clothing and flush affected areas with copious amounts of water for at least 15 minutes. For eye contact, rinse immediately with clean water for at least 15 minutes and seek immediate medical attention. If inhaled, move the person to fresh air and seek medical help immediately. Do not induce vomiting if ingested. Seek immediate medical attention in all cases of exposure, providing the safety data sheet to medical personnel.
How to properly dispose of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane must be disposed of as hazardous waste through licensed waste management companies in accordance with local and national regulations. The substance cannot be disposed of in regular waste streams due to its high toxicity and environmental impact. Waste containers should be properly labeled and handled by trained personnel using appropriate protective equipment. Consult local environmental authorities for specific disposal requirements and approved disposal facilities in your region.
How to transport 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is classified under ADR as Class 6.1 (Toxic substances), Packing Group III for transportation purposes. The substance must be transported in approved packaging that meets UN specifications, with proper hazard labels and documentation. Transport vehicles must comply with ADR regulations for toxic substances, including appropriate segregation from incompatible materials. Only trained and certified personnel should handle the transportation, and emergency response procedures must be readily available during transit.
Is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane subject to specific regulations?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is subject to strict regulatory oversight under REACH and CLP regulations in Europe due to its hazardous properties. The substance is classified with multiple hazard categories including acute toxicity, skin corrosion, eye damage, and respiratory sensitization. Companies handling this chemical must comply with registration, evaluation, and authorization requirements. While not currently listed as a SVHC, its hazardous classification requires adherence to strict safety protocols, proper labeling, and comprehensive safety documentation.
Where to buy 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane in Europe?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is available through OYSI, a specialized European distributor of technical chemicals. As a professional chemical supplier, OYSI provides this substance to qualified industrial customers with proper safety documentation and regulatory compliance support. Due to the hazardous nature of this chemical, purchases are typically restricted to professional users with appropriate handling capabilities and regulatory permits. Contact OYSI directly for availability, specifications, and technical support for your specific application requirements.
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5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.