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

• ChemBase ID: 127051
• Molecular Formular: C26H42O4
• Molecular Mass: 418.60928
• Monoisotopic Mass: 418.30830982
• SMILES: O=C(OCCCCCCC(C)C)c1ccccc1C(=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) benzene-1,2-dicarboxylate
• IUPAC Traditional name: diisononyl phthalate
• Synonyms: Diisononyl phthalate; 1,2-Benzenedicarboxylic Acid 1,2-Bis(7-methyloctyl) Ester; 1,2-Benzenedicarboxylic Acid, Bis(7-methyloctyl) Ester; Phthalic Acid Bis(7-methyloctyl) Ester; Bis(7-Methyl-1-octanol ) Phthalate; Bis(7-methyloctyl) Phthalate

Database IDs

• CAS Number: 20548-62-3; 28553-12-0
• PubChem SID: 162221374
• PubChem CID: 590836
• CHEBI ID: 35459
• Chemspider ID: 513622
• Wikipedia Title: Diisononyl_phthalate

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: 48.639175 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: <0.01 g/mL at 20 °C in water; Chloroform; Methanol
• Apperance: Colourless Pale Yellow Oil; Oily viscous liquid
• Melting Point: -43°C
• Boiling Point: 244-252 °C at 0.7 kPa
• Flash Point: 221 °C (c.c.)
• Auto Ignition Point: 380 °C
• Density: 0.98 g/cm^3

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D455225

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 materials (FCM).

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)