3-decyl-4-hexyl-phthalate; 3-(2-ethylhexyl)-4-heptyl-phthalic acid

Systemtic Name: 3-decyl-4-hexyl-phthalate; 3-(2-ethylhexyl)-4-heptyl-phthalic acid Openeye Name: 3-decyl-4-hexyl-phthalate; 3-(2-ethylhexyl)-4-heptyl-phthalic acid CAS Name: 3-decyl-4-hexylphthalate; 3-(2-ethylhexyl)-4-heptylphthalic acid IUPAC Name: 3-decyl-4-hexylphthalate; 3-(2-ethylhexyl)-4-heptylphthalic acid Traditional Name: 3-decyl-4-hexyl-phthalate; 3-(2-ethylhexyl)-4-heptyl-phthalic acid Formula: C47H72O8-2 MolecularWeight: 765.06978

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC1=C(C=CC(=C1C(=O)[O-])C(=O)[O-])CCCCCC.CCCCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC(CC)CCCC

Isomeric SMILES

CCCCCCCCCCC1=C(C=CC(=C1C(=O)[O-])C(=O)[O-])CCCCCC.CCCCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC(CC)CCCC

InChI

InChI=1S/C24H38O4.C23H36O4/c1-3-5-7-9-10-11-12-14-16-20-19(15-13-8-6-4-2)17-18-21(23(25)26)22(20)24(27)28;1-4-7-9-10-11-13-18-14-15-19(22(24)25)21(23(26)27)20(18)16-17(6-3)12-8-5-2/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);14-15,17H,4-13,16H2,1-3H3,(H,24,25)(H,26,27)/p-2