1,2-bis(8-methylnonyl) (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 167907
• Molecular Formular: C28H46O4
• Molecular Mass: 446.66244
• Monoisotopic Mass: 446.33960995
• SMILES: c1ccc(c(c1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C
• InChI: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
• InChIKey: ZVFDTKUVRCTHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(8-methylnonyl) (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(8-methylnonyl) (^2H₄)phthalate
• Synonyms: 1,2-(Benzene-d4)dicarboxylic Acid 1,2-Bis(8-methylnonyl) Ester; 1,2-(Benzene-d4)dicarboxylic Acid Bis(8-methylnonyl) Ester; Phthalic Acid-d4 Bis(8-methylnonyl) Ester; Diisodecyl Phthalate-d4

Database IDs

• CAS Number: 1346604-79-2
• PubChem SID: 162262040
• PubChem CID: 71316284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.647722
• LogD (pH = 7.4): 9.647722
• Log P: 9.647722
• Molar Refractivity: 132.963 cm^3
• Polarizability: 52.35095 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
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D455217

A labelled phtalate ester found in plastic gasket used in food packaging. Used in environmental toxicology studies as a present contaminant.

REFERENCES

• Novak, J. et al.: Env. Toxicol. Chem., 26, 1591 (2007)
• Yu, Y. et al.: Ship. Gong. Keji, 29, 243 (2007)