1,1,2,2-tetraethyl ethane-1,1,2,2-tetracarboxylate

• ChemBase ID: 150720
• Molecular Formular: C14H22O8
• Molecular Mass: 318.31968
• Monoisotopic Mass: 318.13146766
• SMILES: CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C14H22O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
• InChIKey: UQSBVZIXVVORQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetraethyl ethane-1,1,2,2-tetracarboxylate
• IUPAC Traditional name: 1,1,2,2-tetraethyl ethane-1,1,2,2-tetracarboxylate
• Synonyms: Tetraethyl 1,1,2,2-ethanetetracarboxylate; 1,1,2,2-乙烷四甲酸四乙酯

Database IDs

• CAS Number: 632-56-4
• EC Number: 211-180-7
• MDL Number: MFCD00009153
• Beilstein Number: 1805842
• PubChem SID: 24848041; 162244881
• PubChem CID: 79090

CALCULATED PROPERTIES

• Acid pKa: 13.091966
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5483495
• LogD (pH = 7.4): 1.5483487
• Log P: 1.0816828
• Molar Refractivity: 74.1912 cm^3
• Polarizability: 29.793436 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C; 73-75 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3CH2OOC)2CHCH(COOCH2CH3)2

DETAILS

Sigma Aldrich - 131881

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 02440

Other Notes
α,α′-Bis-malonate used for dialkylation and for other reactions1,2