1,2-bis(7-methyloctyl) (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 167908
• Molecular Formular: C26H42O4
• Molecular Mass: 418.60928
• Monoisotopic Mass: 418.30830982
• SMILES: c1ccc(c(c1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(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
• InChIKey: HBGGXOJOCNVPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(7-methyloctyl) (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(7-methyloctyl) (^2H₄)phthalate
• Synonyms: 1,2-(Benzene-d4)dicarboxylic Acid 1,2-Diisononyl Ester; Phthalic Acid-d4 Diisononyl Ester; Diisononyl Alcohol Phthalate-d4; Baylectrol 4200-d4; Diacizer DINP-d4; ENJ 2065-d4; JAY-DINP-d4; Jayflex DINP-d4; Monocizer DINP-d4; Palatinol DINP-d4; Palatinol DN-d4; Palatinol N-d4; Phthalisocizer DINP-d4; Plastomoll DINP-d4; Sansocizer D-d4; Diisononyl Phthalate-d4

Database IDs

• CAS Number: 1332965-90-8
• PubChem SID: 162262041
• PubChem CID: 71316285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.758585
• LogD (pH = 7.4): 8.758585
• Log P: 8.758585
• Molar Refractivity: 123.761 cm^3
• Polarizability: 48.663166 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D455227

Labelled compound of a widely used chemical with potential thyroid-disrupting properties. Used in toxicology studies as well as risk assessment studies of food contamination that occurs via migration of phthalates into foodstuffs from food-contact materia

REFERENCES

• Boas, M. et al.: Env. Health Persp., 118, 1458 (2010)
• Petersen, J.H. et al.: Food Add. Contam. Part A Chem. Anal. Cont. Expos. Risk. Assess., 27, 1608 (2010)
• Kwack, S.J. et al.: Toxicol. Res., 26, 75 (2010)