dialuminum 4-butyl-3-(phenylmethyl)phthalate

Systemtic Name: dialuminum 4-butyl-3-(phenylmethyl)phthalate Openeye Name: dialuminum 3-benzyl-4-butyl-phthalate CAS Name: dialuminum 4-butyl-3-(phenylmethyl)phthalate IUPAC Name: dialuminum 3-benzyl-4-butylphthalate Traditional Name: dialuminum 3-benzyl-4-butyl-phthalate Formula: C57H54Al2O12 MolecularWeight: 984.994536

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC2=CC=CC=C2.CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC2=CC=CC=C2.CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC2=CC=CC=C2.[Al+3].[Al+3]

Isomeric SMILES

CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC2=CC=CC=C2.CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC2=CC=CC=C2.CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC2=CC=CC=C2.[Al+3].[Al+3]

InChI

InChI=1S/3C19H20O4.2Al/c3*1-2-3-9-14-10-11-15(18(20)21)17(19(22)23)16(14)12-13-7-5-4-6-8-13;;/h3*4-8,10-11H,2-3,9,12H2,1H3,(H,20,21)(H,22,23);;/q;;;2*+3/p-6