1,1,2-trimethyl ethane-1,1,2-tricarboxylate

• ChemBase ID: 70017
• Molecular Formular: C8H12O6
• Molecular Mass: 204.17728
• Monoisotopic Mass: 204.0633881
• SMILES: C(=O)(C(CC(=O)OC)C(=O)OC)OC
• Canonical SMILES: COC(=O)CC(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C8H12O6/c1-12-6(9)4-5(7(10)13-2)8(11)14-3/h5H,4H2,1-3H3
• InChIKey: CFXNPIZDNPUMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trimethyl ethane-1,1,2-tricarboxylate
• IUPAC Traditional name: 1,1,2-trimethyl ethane-1,1,2-tricarboxylate
• Synonyms: Trimethyl ethane-1,1,2-tricarboxylate; 2-Methoxycarbonyl-succinic acid dimethyl ester

Database IDs

• CAS Number: 40967-67-7
• MDL Number: MFCD00015619
• PubChem SID: 162035742
• PubChem CID: 291192

CALCULATED PROPERTIES

• Acid pKa: 14.189614
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22612192
• LogD (pH = 7.4): -0.22612199
• Log P: -0.22612192
• Molar Refractivity: 44.136 cm^3
• Polarizability: 17.99117 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%