1,3-diethyl 2-acetylpropanedioate

• ChemBase ID: 109898
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CCOC(=O)C(C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
• InChIKey: SQAUUQRBOCJRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetylpropanedioate
• Synonyms: DIETHYL ACETOMALONATE; Diethyl 2-acetylmalonate; Acetylmalonic acid diethyl ester; Diethyl acetylmalonate; 乙酰基丙二酸二乙酯

Database IDs

• CAS Number: 570-08-1; 105-50-0
• MDL Number: MFCD00026876
• Beilstein Number: 1781401
• PubChem SID: 162095571
• PubChem CID: 136365

CALCULATED PROPERTIES

• Acid pKa: 4.651131
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10163497
• LogD (pH = 7.4): -0.8626913
• Log P: 0.73859113
• Molar Refractivity: 47.866 cm^3
• Polarizability: 19.037762 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/17mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%; 97%; tech. 85%

DETAILS

MP Biomedicals - 05212936

MP Biomedicals Rare Chemical collection