1,4-diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate

• ChemBase ID: 119067
• Molecular Formular: C12H16O6
• Molecular Mass: 256.25184
• Monoisotopic Mass: 256.09468823
• SMILES: C1(C(=O)CC(C(=O)C1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(=O)C(CC1=O)C(=O)OCC
• InChI: InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: KSKWGMNRWCYVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
• Synonyms: diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate; Diethyl succinylosuccinate; Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate; 丁二酰丁二酸二乙酯; 1,4-环己二酮-2,5-二甲酸二乙酯

Database IDs

• CAS Number: 787-07-5
• EC Number: 212-327-8
• MDL Number: MFCD00001608
• PubChem SID: 24847701; 162107278
• PubChem CID: 95310

CALCULATED PROPERTIES

• Acid pKa: 9.750279
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2503808
• LogD (pH = 7.4): 1.2484852
• Log P: 0.7837383
• Molar Refractivity: 60.5076 cm^3
• Polarizability: 23.943382 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129 °C(lit.)

Safety Information

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

Product Information

• Linear Formula: (O=)2C6H6(CO2C2H5)2

DETAILS

Sigma Aldrich - 126128

Packaging
10 g in glass bottle