Compound: ISOPHORONE DIISOCYANATE
SMILES: O=C=NC1CC(CC(C1)(C)C)(CN=C=O)C
InChIKey: NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Synonyms: ISOPHORONE DIISOCYANATE, 4098-71-9, IPDI, 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane, Isophorone diamine diisocyanate, Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, 3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate, 3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate, DTXSID0023826, Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester, CHEBI:53214, 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate, DTXCID903826, 43B0856528, 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane, 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane, 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane, 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane, RefChem:7641, 3-isocyanatomethyl-3,5,5-trimethylcyclohexyl-isocyanate, 223-861-6, MFCD00064956, 1-isocyanato-3-isocyanatomethyl-3,5,5-trimethylcyclohexane, CAS-4098-71-9, CCRIS 6252, HSDB 6337, EINECS 223-861-6, UN2290, BRN 2726467, Vestanat IPDI, UNII-43B0856528, Isophorone diisocyanate [Diisocyanates], 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane, Epitope ID:113238, EC 223-861-6, SCHEMBL15846, Isophorone diisocyanate, 98%, Isophorone diisocyanate (IPDI), CHEMBL1509442, SCHEMBL27259114, SCHEMBL28693509, 3-ISOCYANATOMETHYL-3,5,5- TRIMETHYLCYCLOHEXYL ISOCYANATE, Tox21_201520, Tox21_300298, ISOPHORONE DIISOCYANATE [HSDB], AKOS000120330, (+/-)-ISOPHORONE DIISOCYANATE, UN 2290, NCGC00091745-01, NCGC00091745-02, NCGC00091745-03, NCGC00091745-04, NCGC00254143-01, NCGC00259070-01, ISOPHORONE DIISOCYANATE, (+/-)-, I0314, NS00011466, ST50825731, EN300-20558, Isophorone diisocyanate [UN2290]  [Poison], F520915, Q415415, 1,1,5,5-Tetramethylcyclohexane-.alpha.',3-diisocyanate, 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexanisocyanate, F2191-0302, 1-isocyanato-3,3,5-trimethyl-5-isocyanatomethylcyclohexane, 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane, 1-iso cyanato-3,3,5-trimethyl-5-isocyanatomethyl cyclohexane, 1-isocyanato-3,3,5-trimethyl-5-isocyanato methyl cyclohexane, 1-isocyanato-3,3,5-trimethyl-5-isocyanatomethyl cyclohexane, 1-isocyanato-3-isocyanatomethyl-3,5,5-trimethyl cyclohexane, 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane, Isocyanic acid, diester with 5-hydroxy-1,3,3-trimethylcyclohexanemethanol
Theoretical properties:
molecular_formula: C12H18N2O2
molecular_weight: 222.28 g/mol
exact_mass: 222.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless to slightly yellow liquid
color: Colorless to slightly yellow liquid
odor: Pungent
boiling_point: 316 °F at 10 mmHg (NTP, 1992)
melting_point: -76 °F (NTP, 1992)
density: 1.056 to 1.062 at 68 °F (USCG, 1999)
solubility: less than 1 mg/mL at 77 °F (NTP, 1992)
flash_point: greater than 200 °F (NTP, 1992)
vapor_pressure: 0.0003 mmHg at 68 °F ; 0.0007 mmHg at 122 °F (NTP, 1992)
Descriptions:
pubchem: Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It is functionally related to an isophorone.
chebi: A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isophorone diisocyanate (IPDI) is an organic compound in the class known as isocyanates. More specifically, it is an aliphatic diisocyanate. It is produced in relatively small quantities, accounting for (with hexamethylene diisocyanate) only 3.4% of the global diisocyanate market in the year 2000. Aliphatic diisocyanates are used, not in the production of polyurethane foam, but in special applications, such as enamel coatings which are resistant to abrasion and degradation from ultraviolet light. These properties are particularly desirable in, for instance, the exterior paint applied to aircraft.