Molecule ID: 590836

IUPAC Name: bis(7-methyloctyl) benzene-1,2-dicarboxylate

Description: The molecule is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.

SMILES: CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C

SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 9.6