1,4-diethyl 2-acetylbutanedioate

• ChemBase ID: 53634
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: C(C(=O)OCC)(C(=O)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
• InChIKey: DVSDDICSXBCMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-acetylbutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-acetylbutanedioate
• Synonyms: Diethyl acetylsuccinate; DIETHYLACETYLSUCCINATE; Diethyl 2-acetylsuccinate; Acetylsuccinic acid diethyl ester; 乙酰琥珀酸二乙酯

Database IDs

• CAS Number: 1115-30-6
• EC Number: 214-223-8
• MDL Number: MFCD00009157
• PubChem SID: 162058397; 24894104
• PubChem CID: 66197

CALCULATED PROPERTIES

• Acid pKa: 12.174412
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9045587
• LogD (pH = 7.4): 0.90455157
• Log P: 0.6712254
• Molar Refractivity: 52.4152 cm^3
• Polarizability: 20.857409 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8°C
• Boiling Point: 180-183 °C/50 mmHg(lit.); 180-183°C/50mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.081; 1.081 g/mL at 25 °C(lit.)
• Refractive Index: 1.4346; n20/D 1.435(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97+%
• Linear Formula: C2H5O2CCH2CH(COCH3)CO2C2H5

DETAILS

MP Biomedicals - 05202928

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D85403

Packaging
25, 100 g in glass bottle