1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

• ChemBase ID: 145005
• Molecular Formular: C33H54O6
• Molecular Mass: 546.77826
• Monoisotopic Mass: 546.39203945
• SMILES: CCCCC(CC)COC(=O)c1ccc(c(c1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
• InChIKey: KRADHMIOFJQKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
• IUPAC Traditional name: 1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
• Synonyms: TOTM-CA; Tris(2-ethylhexyl) trimellitate; Trioctyl trimellitate; TOTM; Tris(2-ethylhexyl) trimellitate; 偏苯三酸三(2-乙基己基)酯; 偏苯三酸三辛酯

Database IDs

• CAS Number: 3319-31-1
• EC Number: 222-020-0
• MDL Number: MFCD00053799
• Beilstein Number: 2683525
• PubChem SID: 24878306; 24889613; 24878304; 162239215
• PubChem CID: 18725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.051411
• LogD (pH = 7.4): 11.051411
• Log P: 11.051411
• Molar Refractivity: 158.5785 cm^3
• Polarizability: 62.261425 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 414 °C(lit.)
• Flash Point: 263 °C; 505.4 °F
• Density: 0.99 g/mL at 25 °C(lit.); 0.990 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)

Safety Information

• German water hazard class: 1
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: Selectophore™
• Contains: stabilizer
• Linear Formula: C6H3-1,2,4-[CO2CH2CH(C2H5)(CH2)3CH3]3
• Empirical Formula (Hill Notation): C33H54O6

DETAILS

Sigma Aldrich - 538159

Packaging
1 L in glass bottle

Sigma Aldrich - 538140

Packaging
1, 4 L in poly bottle

Sigma Aldrich - 92124

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