1.0 2016-06-03 10:40:05 UTC 2026-08-22 14:17:58 UTC 2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate SmallMolecule 2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 697.05 g/mol, 2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate is a heavy molecule. Its chemical formula is C41H76O8. Industrially, this compound is used as a conditioner and softener. It has been recorded in drinking water and water supply sources, with oral exposure as the recorded route. C41H76O8 697.051 696.554019407 3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate 3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate 93803-89-5 CC(C)CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3 PPKAGMLCLQWXJX-UHFFFAOYSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Tetracarboxylic acids and derivatives Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Tetracarboxylic acid or derivatives Aliphatic acyclic compounds Detected and Not Quantified logp 12.9 logp 7.48 ALOGPS logs -7.51 ALOGPS solubility 2.13e-05 g/l ALOGPS logp 11.87 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac 3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate ChemAxon average_mass 697.051 ChemAxon mono_mass 696.554019407 ChemAxon smiles CC(C)CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C ChemAxon formula C41H76O8 ChemAxon inchi InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3 ChemAxon inchikey PPKAGMLCLQWXJX-UHFFFAOYSA-N ChemAxon polar_surface_area 105.2 ChemAxon refractivity 197.06 ChemAxon polarizability 87.1 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722644ba48> 17907846 16366642