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General information

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Reference substance information

IUPAC name:
3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate, oligomerization product (isocyanurate type), n=3, blocked with 2-butanone oxime

Molecular and structural information

Molecular formula:
C48 H81 N9 O9
Molecular weight:
928.23
SMILES notation:
4 structural isomers due to asymmetry of N=C=O functions in the monomer:
AAA: C1(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)ON=C(C)CC)C(=O)N(CC3(C)CC(C)(C)CC(C3)NC(=O)ON=C(C)CC)C(=O)N1(CC4(C)CC(C)(C)CC(C4)NC(=O)ON=C(C)CC)
AAB: InChI=1S/C48H81N9O9/c1-16-31(4)52-64-37(58)49-28-46(13)24-36(23-45(11,12)25-46)57-41(62)55(29-47(14)21-34(19-43(7,8)26-47)50-38(59)65-53-32(5)17-2)40(61)56(42(57)63)30-48(15)22-35(20-44(9,10)27-48)51-39(60)66-54-33(6)18-3/h34-36H,16-30H2,1-15H3,(H,49,58)(H,50,59)(H,51,60)/b52-31+,53-32+,54-33+
ABB: InChI=1S/C48H81N9O9/c1-16-31(4)52-64-37(58)49-28-46(13)23-35(21-44(9,10)25-46)56-40(61)55(30-48(15)20-34(19-43(7,8)27-48)51-39(60)66-54-33(6)18-3)41(62)57(42(56)63)36-22-45(11,12)26-47(14,24-36)29-50-38(59)65-53-32(5)17-2/h34-36H,16-30H2,1-15H3,(H,49,58)(H,50,59)(H,51,60)/b52-31+,53-32+,54-33+
BBB: InChI=1S/C48H81N9O9/c1-16-31(4)52-64-37(58)49-28-46(13)22-34(19-43(7,8)25-46)55-40(61)56(35-20-44(9,10)26-47(14,23-35)29-50-38(59)65-53-32(5)17-2)42(63)57(41(55)62)36-21-45(11,12)27-48(15,24-36)30-51-39(60)66-54-33(6)18-3/h34-36H,16-30H2,1-15H3,(H,49,58)(H,50,59)(H,51,60)/b52-31+,53-32+,54-33+
InChl:
AAA: InChI=1S/C48H81N9O9/c1-16-31(4)52-64-37(58)49-34-19-43(7,8)25-46(13,22-34)28-55-40(61)56(29-47(14)23-35(20-44(9,10)26-47)50-38(59)65-53-32(5)17-2)42(63)57(41(55)62)30-48(15)24-36(21-45(11,12)27-48)51-39(60)66-54-33(6)18-3/h34-36H,16-30H2,1-15H3,(H,49,58)(H,50,59)(H,51,60)/b52-31+,53-32+,54-33+
AAB: C1(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)ON=C(C)CC)C(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)ON=C(C)CC)C(=O)N1(C2CC(C)(C)CC(C2)(C)CNC(=O)ON=C(C)CC)
ABB: C1(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)ON=C(C)CC)C(=O)N(C2CC(C)(C)CC(C2)(C)CNC(=O)ON=C(C)CC)C(=O)N1(C2CC(C)(C)CC(C2)(C)CNC(=O)ON=C(C)CC)
BBB: C1(=O)N(C2CC(C)(C)CC(C2)(C)CNC(=O)ON=C(C)CC)C(=O)N(C2CC(C)(C)CC(C2)(C)CNC(=O)ON=C(C)CC)C(=O)N1(C2CC(C)(C)CC(C2)(C)CNC(=O)ON=C(C)CC)
Structural formula:
Chemical structure