1,3-diethyl 2,2-diethylpropanedioate

• ChemBase ID: 106953
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCOC(=O)C(CC)(CC)C(=O)OCC
• Canonical SMILES: CCC(C(=O)OCC)(C(=O)OCC)CC
• InChI: InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3
• InChIKey: ZKBBUZRGPULIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-diethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-diethylpropanedioate
• Synonyms: DIETHYL DIETHYLMALONATE; Diethyl 3,3-pentanedicarboxylate; Diethyl diethylmalonate; Diethyl 2,2-diethylmalonate; Diethylylmalonic acid diethyl ester; 二乙基丙二酸二乙酯

Database IDs

• CAS Number: 77-25-8
• EC Number: 201-016-2
• MDL Number: MFCD00009132
• Merck Index: 143789
• PubChem SID: 162090116; 24849637
• PubChem CID: 66165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6624246
• LogD (pH = 7.4): 2.6624246
• Log P: 2.6624246
• Molar Refractivity: 56.3007 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-230 °C(lit.); 228-230°C
• Flash Point: 201.2 °F; 94 °C; 94°C(202°F)
• Density: 0.99 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.4230; n20/D 1.423(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: (C2H5)2C(CO2C2H5)2

DETAILS

MP Biomedicals - 05202007

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156817

Packaging
25 g in glass bottle