1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexane-1,6-diol

Systemtic Name: 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexane-1,6-diol Openeye Name: 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexane-1,6-diol CAS Name: 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexane-1,6-diol IUPAC Name: 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexane-1,6-diol Traditional Name: 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-methylol-propane-1,3-diol; hexane-1,6-diol Formula: C21H34N2O7 MolecularWeight: 426.50386

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H6N2O2.C6H14O3.C6H14O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8/h2-4H,1H3;7-9H,2-5H2,1H3;7-8H,1-6H2