3,4-bis(3,5,5-trimethylhexyl)phthalate

Systemtic Name: 3,4-bis(3,5,5-trimethylhexyl)phthalate Openeye Name: 3,4-bis(3,5,5-trimethylhexyl)phthalate CAS Name: 3,4-bis(3,5,5-trimethylhexyl)phthalate IUPAC Name: 3,4-bis(3,5,5-trimethylhexyl)phthalate Traditional Name: 3,4-bis(3,5,5-trimethylhexyl)phthalate Formula: C26H40O4-2 MolecularWeight: 416.5934

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CCC(C)CC(C)(C)C)CC(C)(C)C

Isomeric SMILES

CC(CCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CCC(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/C26H42O4/c1-17(15-25(3,4)5)9-11-19-12-14-21(23(27)28)22(24(29)30)20(19)13-10-18(2)16-26(6,7)8/h12,14,17-18H,9-11,13,15-16H2,1-8H3,(H,27,28)(H,29,30)/p-2