1,1,2-triethyl 1-benzylethane-1,1,2-tricarboxylate

• ChemBase ID: 168429
• Molecular Formular: C18H24O6
• Molecular Mass: 336.37956
• Monoisotopic Mass: 336.15728849
• SMILES: c1cccc(c1)CC(CC(=O)OCC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccccc1)CC(=O)OCC
• InChI: InChI=1S/C18H24O6/c1-4-22-15(19)13-18(16(20)23-5-2,17(21)24-6-3)12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: RPNRGCZUORVKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-triethyl 1-benzylethane-1,1,2-tricarboxylate
• IUPAC Traditional name: 1,1,2-triethyl 1-benzylethane-1,1,2-tricarboxylate
• Synonyms: 2-Phenyl1,1,1-ethanetricarboxylic Acid, Triethyl Ester; Diethyl 2-benzyl-2-(ethoxycarbonyl)malonate; Ethyl 2,2'-Bis(ethoxycarbonyl)-3-phenylpropanoate

Database IDs

• CAS Number: 16515-84-7
• PubChem SID: 162262561
• PubChem CID: 563419

CALCULATED PROPERTIES

• Acid pKa: 17.815374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.978689
• LogD (pH = 7.4): 2.978689
• Log P: 2.978689
• Molar Refractivity: 87.5788 cm^3
• Polarizability: 34.760693 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid