1,2-bis(2-propylheptyl) benzene-1,2-dicarboxylate

• ChemBase ID: 162406
• Molecular Formular: C28H46O4
• Molecular Mass: 446.66244
• Monoisotopic Mass: 446.33960995
• SMILES: c1ccc(c(c1)C(=O)OCC(CCC)CCCCC)C(=O)OCC(CCCCC)CCC
• Canonical SMILES: CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCC)CCC)CCC
• InChI: InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
• InChIKey: MTYUOIVEVPTXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-propylheptyl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(2-propylheptyl) phthalate
• Synonyms: 1,2-Benzenedicarboxylic Acid 1,2-Bis(2-propylheptyl)ester; Phthalic Acid Bis(2-propylheptyl)ester; Di-2-propylheptyl Phthalate; NSC 17071; Palatinol 10P; Bis(2-propylheptyl) Phthalate

Database IDs

• CAS Number: 53306-54-0
• PubChem SID: 162256541
• PubChem CID: 92344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.80363
• LogD (pH = 7.4): 9.80363
• Log P: 9.80363
• Molar Refractivity: 132.809 cm^3
• Polarizability: 52.326885 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless to Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B523500

One of the main metabolite of phthalates.

REFERENCES

• Gray, L., et al.: Toxicol. Sci., 58, 350 (2000)
• Sharpe, R., et al.: Br. Med. J., 328, 447 (2000)
• Stroheker, T., et al.: Toxicology, 208, 115 ( 2005),