5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C12H18N2O2

CAS4098-71-9
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS05 Gefahrensymbol: Ätzend – Ätzwirkung
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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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 an aliphatic diisocyanate compound with two reactive isocyanate functional groups and excellent crosslinking properties. This specialized diisocyanate monomer, also known by its EC number 223-861-6, belongs to the family of cycloaliphatic isocyanates that are essential building blocks in polyurethane chemistry. With a molecular formula of C12H18N2O2 and molecular weight of 222.28 g/mol, this compound features a unique cyclohexane ring structure substituted with trimethyl groups and two isocyanate functionalities, providing both rigidity and reactivity to polymer systems. The compound exhibits significant safety considerations due to its highly reactive nature. Classified under multiple hazard categories including Acute Toxicity Category 1, Skin Corrosion Category 1, and Respiratory Sensitization Category 1, it requires careful handling with appropriate personal protective equipment and engineering controls. The presence of GHS06, GHS05, GHS08, and GHS09 pictograms emphasizes its toxic, corrosive, health hazard, and environmental risks. Transportation falls under ADR Class 6.1, reflecting its toxic properties. Primary industrial applications include the production of high-performance polyurethane coatings, elastomers, and adhesives where superior mechanical properties and chemical resistance are required. The compound is particularly valuable in automotive coatings and industrial applications demanding excellent durability and weather resistance. Unlike simpler aromatic isocyanates such as 1-chloro-4-isocyanatobenzene, this cycloaliphatic structure provides enhanced UV stability and reduced yellowing in final products. OYSI maintains strategic inventory of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane to support European industrial customers' specialized polyurethane manufacturing requirements.

Safety & Classification

Danger
Classification:

Acute Tox. 1; Skin Corr. 1; Eye Dam. 1; Resp. Sens. 1; Skin Sens. 1A; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H330

Fatal if inhaled.

H314

Causes severe skin burns and eye damage.

H318

Causes serious eye damage.

H334

May cause allergy or asthma symptoms or breathing difficulties if inhaled.

H317

May cause an allergic skin reaction.

H411

Toxic to aquatic life with long lasting effects.

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

Fatal

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Skin Contact

Harmful

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Eye Contact

Harmful

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

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 Number2290
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NameIsophorondiisocyanat
Marine PollutantNo

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 its two reactive isocyanate functional groups (-NCO). With a molecular weight of 222.28 g/mol, it is classified as a highly hazardous chemical requiring strict safety measures due to its acute toxicity and corrosive properties.

What are the physicochemical properties of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is a liquid organic compound at room temperature with a characteristic pungent odor typical of isocyanates. As an isocyanate derivative, it is highly reactive with water and alcohols, forming unstable carbamic acids and polyurea compounds. The compound is likely to be soluble in organic solvents but reacts violently with protic solvents, making proper handling essential for maintaining its chemical integrity.

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 hardening agent and cross-linking component in polyurethane production. Its dual isocyanate functionality makes it valuable for manufacturing high-performance coatings, adhesives, sealants, and elastomers. The compound is also utilized in the production of rigid and flexible foams, as well as specialty chemical intermediates requiring controlled reactivity and enhanced mechanical properties in industrial applications.

How to handle 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane safely?

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane requires maximum safety precautions including full respiratory protection with supplied-air systems, chemical-resistant gloves, and complete body coverage. Work must be conducted in well-ventilated areas or fume hoods due to its respiratory sensitization potential. Avoid skin and eye contact entirely, as the substance causes severe chemical burns. Emergency shower and eyewash stations must be immediately accessible during handling operations.

How to store 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane correctly?

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane must be stored in tightly sealed, moisture-proof containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep strictly separated from water, alcohols, amines, and strong bases which can cause violent reactions. Storage areas should be equipped with appropriate containment systems and maintained below 25°C to prevent degradation and minimize vapor formation.

What to do in case of contact with 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?

Immediate action is critical for any contact with 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane. For skin contact, remove contaminated clothing and flush affected area with copious amounts of water for at least 15 minutes. In case of eye contact, rinse immediately with water for 15-20 minutes and remove contact lenses if present. For inhalation, move victim to fresh air immediately. Seek immediate medical attention for all exposure routes due to the substance's severe toxicity.

How to dispose of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane appropriately?

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane must be disposed of as hazardous waste through authorized waste management companies specializing in toxic chemical disposal. The substance cannot be discharged to sewers or waterways due to its aquatic toxicity classification. Disposal typically involves high-temperature incineration in specialized facilities equipped with appropriate emission controls. Consult local environmental authorities for specific disposal requirements and approved waste handlers in your region.

How to transport 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is classified as ADR Class 6.1 (toxic substances), Packing Group III for transportation purposes. Packages must bear appropriate hazard labels including toxic and corrosive warnings, along with proper shipping names and UN identification numbers. Transport vehicles require appropriate placarding and documentation. Only authorized carriers experienced in hazardous materials transport should handle shipments, ensuring compliance with all relevant transportation safety regulations.

Is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane subject to specific regulations?

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is subject to comprehensive European chemical regulations including REACH registration requirements and CLP classification obligations. The substance is not currently listed as an SVHC (Substance of Very High Concern) but falls under strict workplace exposure limits due to its respiratory sensitization properties. Industrial users must implement appropriate risk management measures, maintain safety data sheets, and comply with occupational health and environmental protection standards.

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 and industrial raw materials. OYSI provides professional-grade chemical products with full regulatory compliance, appropriate packaging, and comprehensive safety documentation. As a specialized isocyanate compound, availability may be subject to minimum order quantities and specific delivery arrangements. Contact OYSI directly for current availability, technical specifications, and regulatory support for your industrial applications.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.