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

• ChemBase ID: 157868
• Molecular Formular: C28H46O4
• Molecular Mass: 446.66244
• Monoisotopic Mass: 446.33960995
• SMILES: CC(C)CCCCCCCOC(=O)c1ccccc1C(=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) benzene-1,2-dicarboxylate
• IUPAC Traditional name: diisodecyl phthalate
• Synonyms: Diisodecyl phthalate; 1,2-Benzenedicarboxylic Acid 1,2-Bis(8-methylnonyl) Ester; 1,2-Benzenedicarboxylic Acid Bis(8-methylnonyl) Ester; Phthalic Acid Bis(8-methylnonyl) Ester; Diisodecyl Phthalate; 邻苯二甲酸二异癸酯

Database IDs

• CAS Number: 89-16-7; 26761-40-0
• EC Number: 247-977-1
• MDL Number: MFCD00048389
• Beilstein Number: 2171889
• PubChem SID: 162252004; 24887527
• PubChem CID: 33599

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: 52.32689 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
• Flash Point: 275 °C; 527 °F
• Density: 0.965 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.486

Safety Information

• Storage Condition: Refrigerator
• RTECS: TI1270000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (sum of isomers, GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C28H46O4

DETAILS

Sigma Aldrich - 80135

Application
Plasticizer for PVC membrane electrodes
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Toronto Research Chemicals - D455215

A 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)