butane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; phenol

Systemtic Name: butane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; phenol Openeye Name: butane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; phenol CAS Name: butane-1,3-diol; 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; phenol IUPAC Name: butane-1,3-diol; 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; phenol Traditional Name: butane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-methylol-propane-1,3-diol; phenol Formula: C25H36N2O8 MolecularWeight: 492.56194

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.CC(CCO)O.C1=CC=C(C=C1)O

Isomeric SMILES

CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.CC(CCO)O.C1=CC=C(C=C1)O

InChI

InChI=1S/C9H6N2O2.C6H14O3.C6H6O.C4H10O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-6;1-4(6)2-3-5/h2-4H,1H3;7-9H,2-5H2,1H3;1-5,7H;4-6H,2-3H2,1H3