isocyanicacid,methylene(3,5,5-trimethyl-3,1-cyclohexylene)ester
isophorone diisocyanate, mixture of stereo isomers
CAS: 4098-71-9
Molecular Formula: C12H18N2O2
isocyanicacid,methylene(3,5,5-trimethyl-3,1-cyclohexylene)ester - Names and Identifiers
| Name | isophorone diisocyanate, mixture of stereo isomers |
| Synonyms | IPDI Isophorone diisocyanate diisocyanated'isophorone isophoronediaminediisocyanate isophoronediisocyanate,mixtureofstereoisomers 1,1,5,5-Tetramethylcyclohexane-a-1,3-diisocyanate isophorone diisocyanate, mixture of stereo isomers 3-ISOCYANATOMETHYL-3,5,5-TRIMETHYLCYCLOHEXYL ISOCYANATE 3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate 5-Isocyanato-1-isocyanatomethyl-1,3,3-trimethylcoclohexane [3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl] isocyanate 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane isocyanicacid,methylene(3,5,5-trimethyl-3,1-cyclohexylene)ester |
| CAS | 4098-71-9 |
| EINECS | 223-861-6 |
| InChI | InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3 |
| InChIKey | NIMLQBUJDJZYEJ-UHFFFAOYSA-N |
isocyanicacid,methylene(3,5,5-trimethyl-3,1-cyclohexylene)ester - Physico-chemical Properties
| Molecular Formula | C12H18N2O2 |
| Molar Mass | 222.28 |
| Density | 1.049g/mLat 25°C(lit.) |
| Melting Point | -60°C |
| Boling Point | 158-159°C15mm Hg(lit.) |
| Flash Point | >230°F |
| Solubility | Miscible with esters, ketones, ethers, and aromatic and aliphatic hydrocarbons. |
| Vapor Presure | 0.0004 hPa (20 °C) |
| Appearance | Liquid |
| Color | Clear colorless to slightly yellow |
| Exposure Limit | TLV-TWA 0.0454 mg/m3 (0.005 ppm)(ACGIH and NIOSH); ceiling 0.181 mg/m3(0.02 ppm)/10 min (NIOSH).. |
| BRN | 2726467 |
| Storage Condition | Store below +30°C. |
| Stability | Reacts with all substances containing active hydrogen, such as acids, amines, water, phenols, mercaptans, amides, urea. Probably moisture sensitive. |
| Sensitive | Moisture Sensitive |
| Explosive Limit | 0.7-4.5%(V) |
| Refractive Index | n20/D 1.484(lit.) |
isocyanicacid,methylene(3,5,5-trimethyl-3,1-cyclohexylene)ester - Risk and Safety
| Risk Codes | R23 - Toxic by inhalation R36/37/38 - Irritating to eyes, respiratory system and skin. R42/43 - May cause sensitization by inhalation and skin contact. R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R22 - Harmful if swallowed |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S28 - After contact with skin, wash immediately with plenty of soap-suds. S38 - In case of insufficient ventilation, wear suitable respiratory equipment. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. |
| UN IDs | UN 2290 6.1/PG 3 |
| WGK Germany | 2 |
| RTECS | NQ9370000 |
| TSCA | Yes |
| HS Code | 29291090 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: 4825 mg/kg LD50 dermal Rat > 7000 mg/kg |
isocyanicacid,methylene(3,5,5-trimethyl-3,1-cyclohexylene)ester - Reference Information
| LogP | 4.75 at 25℃ |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| several commonly used diisocyanate raw materials | 1, isophorone diisocyanate (IPDI) is an aliphatic diisocyanate with excellent performance, commercial IPDI is a mixture of cis-trans isomers, colorless or light yellow liquid at room temperature. The reactivity of the two isocyanate groups of IPDI is different. When amine is used as the catalyst, the primary isocyanate group is more active, while when organotin is used as the catalyst, the secondary isocyanate group is more active. 2, toluene diisocyanate (TDI) is generally a mixture of 2,4-toluene diisocyanate and 2,6-toluene diisocyanate, the former content generally accounts for 80%. 2,4TDI ortho-para isocyanate reactivity is very different. Using this difference, an adduct containing isocyanate groups can be prepared. The ortho-para reactivity changes with the change of temperature. At high temperature (above 100 ℃), the reactivity tends to be consistent. TD1 has higher toxicity, but the price is cheap and the dosage is the largest. 3, diphenylmethane diisocyanate (MDI) is aromatic isocyanate like TDI, and its dosage is also large. 4. Although p-benzene dimethylene diisocyanate (XDl) has a benzene ring, it belongs to aliphatic isocyanate. 5, hexamethylene diisocyanate (HDI) is aliphatic isocyanate. Like TDI, the vapor pressure is high and toxic. 6, dicyclohexylmethane diisocyanate (H12MDI) is a commonly used aliphatic diisocyanate. TDI and MDI in the above polyisocyanates are aromatic isocyanates, their activity is much higher than that of aliphatic, the reaction is much faster, but the obtained paint film is easy to yellow. The reason for yellowing is that there are free amine groups. Because of the reaction of isocyanate with water or the photolysis of the urethane bond, aromatic amines can be produced by oxygen. |
| IPDI-the key raw material for ultra-yellowing-resistant synthetic leather products | IPDI, the full name is: isophorone diisocyanate, which is an alicyclic isocyanate. Because of its unique structure, no double bonds and no benzene ring, it has excellent weather resistance! Its finished product has the characteristics of super non-yellowing under long-term sunlight. Therefore, it is loved by a large number of polyurethane synthetic leather manufacturers. However, since the price of IPDI is about 4 times that of pure MDI, the price of this super yellowing-resistant artificial leather product is not low. as the weather gets warmer, light-colored luggage and garment leather gradually becomes popular. PU slurry made by the reaction of common polyester polyether with MDI and TDI will slowly turn yellow and lose the beauty of the product under the sunlight after the white artificial leather is made. Therefore, the use of IPDI is becoming more and more common in artificial leather manufacturing. The application of IPDI is generally limited to white artificial leather, and the peak period is generally related to the season, about April and May each year. Since the general requirement of white artificial leather is to be as white as possible under the same modulus, the requirement for color development is very high, and users also hope to produce the most optimal artificial leather with the least amount of slurry. IPDI is a yellowing-resistant aliphatic isocyanate because of its high technical threshold and long production process. At present, only Bayer, Evonik, Vencorex and BASF are producing in the world. China's IPDI products mainly rely on imports, and its market share is mainly occupied by Bayer and Evonik. IPDI is alicyclic isocyanate. The outdoor weather resistance of alicyclic isocyanates is between aromatic and aliphatic isocyanates, and is closer to aliphatic diisocyanates. Therefore, in products made with IPDI, appropriate additives are generally added to prevent yellowing of the product. This part of the additives, generally UV absorbers and antioxidants, can achieve the best effect. |
| Use | Intermediate |
| category | toxic substances |
| toxicity classification | poisoning |
| acute toxicity | inhalation-rat LC50:123 mg/m3/4 hours; Oral-rat LD50:2500 mg/kg |
| explosive hazard characteristics | blastable when mixed with air |
| flammability hazard characteristics | open flame is combustible; high heat energy releases toxic nitrogen oxide vapor; toxic vapor can be released during polymerization |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; Separate storage and transportation from water-containing articles, alcohols and amines |
| fire extinguishing agent | dry powder, carbon dioxide |
| occupational standard | TWA 0.045 mg/m3; STEL 0.18 mg/m3 |
| spontaneous combustion temperature | 430°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-10 22:29:15
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