1,2,4-trihexyl benzene-1,2,4-tricarboxylate

• ChemBase ID: 137896
• Molecular Formular: C27H42O6
• Molecular Mass: 462.61878
• Monoisotopic Mass: 462.29813906
• SMILES: CCCCCCOC(=O)c1ccc(c(c1)C(=O)OCCCCCC)C(=O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCC)C(=O)OCCCCCC
• InChI: InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3
• InChIKey: MXHBQKVKHGQWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trihexyl benzene-1,2,4-tricarboxylate
• IUPAC Traditional name: 1,2,4-trihexyl benzene-1,2,4-tricarboxylate
• Synonyms: Trihexyl 1,2,4-benzenetricarboxylate; Trihexyl trimellitate; 1,2,4-苯三羧酸三己酯; 偏苯三酸三己酯

Database IDs

• CAS Number: 1528-49-0
• EC Number: 216-208-1
• MDL Number: MFCD00152931
• PubChem SID: 162232157
• PubChem CID: 73718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.622786
• LogD (pH = 7.4): 8.622786
• Log P: 8.622786
• Molar Refractivity: 131.3607 cm^3
• Polarizability: 51.21471 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -45.5 °C(lit.)
• Boiling Point: 260-262 °C/4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487(lit.)
• Vapor Density: 16.2 (vs air)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H3[CO2(CH2)5CH3]3