Molecule ID: 21924291

IUPAC Name: 2-(2-ethylhexoxycarbonyl)benzoate

Description: The molecule is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a mono(2-ethylhexyl) phthalate.

SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)[O-]

SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 4.6