1,3-diethyl 2-ethylpropanedioate

• ChemBase ID: 147435
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CCC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
• InChIKey: VQAZCUCWHIIFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-ethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-ethylpropanedioate
• Synonyms: Diethyl ethylmalonate; Ethylmalonic acid diethyl ester; Ethylpropanedioic acid diethyl ester; 乙基丙二酸二乙酯

Database IDs

• CAS Number: 133-13-1
• EC Number: 205-093-3
• MDL Number: MFCD00009167
• Beilstein Number: 607635
• PubChem SID: 162241623; 24894303
• PubChem CID: 8610

CALCULATED PROPERTIES

• Acid pKa: 14.464203
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6618418
• LogD (pH = 7.4): 1.6618416
• Log P: 1.6618418
• Molar Refractivity: 47.1987 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0°C
• Boiling Point: 204-206°C; 75-77 °C/5 mmHg(lit.)
• Flash Point: 197.6 °F; 88°C(190°F); 92 °C
• Density: 1.003; 1.004 g/mL at 25 °C(lit.)
• Refractive Index: 1.4160; n20/D 1.416(lit.)

Safety Information

• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C2H5CH(COOC2H5)2

DETAILS

Sigma Aldrich - D95204

Packaging
5, 100 g in glass bottle