3,4-dibutylphthalate; hexanedioate

Systemtic Name: 3,4-dibutylphthalate; hexanedioate Openeye Name: 3,4-dibutylphthalate; hexanedioate CAS Name: 3,4-dibutylphthalate; hexanedioate IUPAC Name: 3,4-dibutylphthalate; hexanedioate Traditional Name: adipate; 3,4-dibutylphthalate Formula: C22H28O8-4 MolecularWeight: 420.45292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CCCC.C(CCC(=O)[O-])CC(=O)[O-]

Isomeric SMILES

CCCCC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CCCC.C(CCC(=O)[O-])CC(=O)[O-]

InChI

InChI=1S/C16H22O4.C6H10O4/c1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;7-5(8)3-1-2-4-6(9)10/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);1-4H2,(H,7,8)(H,9,10)/p-4