1,3-diisocyanato-2-methyl-benzene; hexanedioic acid; hexane-1,6-diol

Systemtic Name: 1,3-diisocyanato-2-methyl-benzene; hexanedioic acid; hexane-1,6-diol Openeye Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; hexane-1,6-diol CAS Name: 1,3-diisocyanato-2-methylbenzene; hexanedioic acid; hexane-1,6-diol IUPAC Name: 1,3-diisocyanato-2-methylbenzene; hexanedioic acid; hexane-1,6-diol Traditional Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; hexane-1,6-diol Formula: C21H30N2O8 MolecularWeight: 438.4715

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N=C=O)N=C=O.C(CCCO)CCO.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

CC1=C(C=CC=C1N=C=O)N=C=O.C(CCCO)CCO.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C9H6N2O2.C6H10O4.C6H14O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2