1,2,4-trioctyl benzene-1,2,4-tricarboxylate

• ChemBase ID: 287536
• Molecular Formular: C33H54O6
• Molecular Mass: 546.77826
• Monoisotopic Mass: 546.39203945
• SMILES: O=C(c1ccc(C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
• InChI: InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3
• InChIKey: JNXDCMUUZNIWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trioctyl benzene-1,2,4-tricarboxylate
• IUPAC Traditional name: trioctyl trimellitate
• Synonyms: Trioctyl benzene-1,2,4-tricarboxylate

Database IDs

• CAS Number: 3319-31-1
• MDL Number: MFCD00053799
• PubChem SID: 180673067
• PubChem CID: 6960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.290197
• LogD (pH = 7.4): 11.290197
• Log P: 11.290197
• Molar Refractivity: 158.9667 cm^3
• Polarizability: 62.261433 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%