The IUPAC name of Isophorone diisocyanate is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane. With the CAS registry number 4098-71-9 and EINECS 223-861-6, it is also named as Isophorone diamine diisocyanate. The product's category is Organics. It is colourless or slightly yellow liquid which may be sensitive to moisture and can react with all substances containing active hydrogen, such as acids, amines, water, phenols, mercaptans, amides, urea. When heated to decomposition, Isophorone diisocyanate emits toxic fumes of nitrogen oxides. So the storage environment should be well-ventilated, low-temperature and dry.

The other characteristics of  Isophorone diisocyanate can be summarized as: 
(1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2077.62; (6)ACD/BCF (pH 7.4): 2077.62; (7)ACD/KOC (pH 5.5): 8247.27; (8)ACD/KOC (pH 7.4): 8247.27; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 63.62 cm³; (14)Molar Volume: 209.4 cm³; (15)Polarizability: 25.22×10^-24 cm³; (16)Surface Tension: 38.3 dyne/cm; (17)Enthalpy of Vaporization: 52.6 kJ/mol; (18)Vapour Pressure: 0.00257 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 222.136828; (21)MonoIsotopic Mass: 222.136828; (22)Topological Polar Surface Area: 58.9; (23)Heavy Atom Count: 16; (24)Complexity: 352.

Preparation of Isophorone diisocyanate: 
First, converting the acetone with a catalyst to produce isophorone. Secondly, reacting the isophorone with hydrogen cyanide to form isophorone nitrile. Thirdly, reacting the isophorone nitrile with ammonia, hydrogen and a catalyst, to form a mixture of isophorone diamine conformers (25/75 cis/trans). Fourthly, reacting the isophorone diamine with phosgene to form a crude mixture containing IPDI conformers (25/75 cis/trans). Finally, distilling the crude Isophorone diisocyanate to extract pure Isophorone diisocyanate.

Uses of Isophorone diisocyanate:
It is used in processing polyurethane plastics. It also can be used in enamel coatings which are resistant to abrasion and degradation from ultraviolet light. What's more, it can react with 4-nitro-7-piperazin-1-yl-benzo[1,2,5]oxadiazole to get C₃₂H₄₀N₁₂O₈. This reaction needs solvent CH₂Cl₂. The reaction time is 2 hours. The yield is 45%.


Safety information of Isophorone diisocyanate:
When you are using this chemical, please be cautious about it as the following:It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. And it is also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. What's more, in case of insufficient ventilation, wear suitable respiratory equipment. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) So people should avoid release it to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure:
1. SMILES:O=C=N\C1CC(C\N=C=O)(CC(C1)(C)C)C
2. 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 
3. InChIKey:NIMLQBUJDJZYEJ-UHFFFAOYAN

The following are the toxicity data of Isophorone diisocyanate: