1,2,3-trihexyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

• ChemBase ID: 135463
• Molecular Formular: C26H46O8
• Molecular Mass: 486.63864
• Monoisotopic Mass: 486.31926843
• SMILES: CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)C
• Canonical SMILES: CCCCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCCCC)CC(=O)OCCCCCC
• InChI: InChI=1S/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3
• InChIKey: TUUQISRYLMFKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trihexyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
• IUPAC Traditional name: 1,2,3-trihexyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
• Synonyms: Trihexyl O-acetylcitrate; 乙酰柠檬酸三正己酯

Database IDs

• CAS Number: 24817-92-3
• MDL Number: MFCD00192534
• PubChem SID: 162229737; 24864255
• PubChem CID: 90617

CALCULATED PROPERTIES

• Acid pKa: 16.184124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4285626
• LogD (pH = 7.4): 6.4285626
• Log P: 6.195229
• Molar Refractivity: 128.3095 cm^3
• Polarizability: 51.723125 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3CO2C[CO2(CH2)5CH3][CH2CO2(CH2)5CH3]2