1,2,4-tris(7-methyloctyl) benzene-1,2,4-tricarboxylate

• ChemBase ID: 156571
• Molecular Formular: C36H60O6
• Molecular Mass: 588.858
• Monoisotopic Mass: 588.43898964
• SMILES: CC(C)CCCCCCOC(=O)c1ccc(c(c1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C)C
• InChI: InChI=1S/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3
• InChIKey: YPDXSCXISVYHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tris(7-methyloctyl) benzene-1,2,4-tricarboxylate
• IUPAC Traditional name: 1,2,4-tris(7-methyloctyl) benzene-1,2,4-tricarboxylate
• Synonyms: Triisononyl trimellitate; 苯三甲酸三异壬基酯

Database IDs

• CAS Number: 53894-23-8
• EC Number: 258-847-9
• MDL Number: MFCD00048388
• PubChem SID: 162250708
• PubChem CID: 104635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 12.151255
• LogD (pH = 7.4): 12.151255
• Log P: 12.151255
• Molar Refractivity: 172.6125 cm^3
• Polarizability: 67.78874 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.98 g/mL at 20 °C(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95% (HPLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C36H60O6

DETAILS

Sigma Aldrich - 92123

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer for PVC membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH