1,3-diethyl 2-(acetyloxy)propanedioate

• ChemBase ID: 53519
• Molecular Formular: C9H14O6
• Molecular Mass: 218.20386
• Monoisotopic Mass: 218.07903817
• SMILES: C(C(=O)OCC)(C(=O)OCC)OC(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)OC(=O)C
• InChI: InChI=1S/C9H14O6/c1-4-13-8(11)7(15-6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
• InChIKey: XZFLUEMBCUUTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(acetyloxy)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(acetyloxy)propanedioate
• Synonyms: Diethyl (acetyloxy)malonate

Database IDs

• CAS Number: 5468-23-5
• MDL Number: MFCD00039895
• PubChem SID: 162058282
• PubChem CID: 79603

CALCULATED PROPERTIES

• Acid pKa: 6.4647493
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35556972
• LogD (pH = 7.4): -0.57998514
• Log P: 0.4002537
• Molar Refractivity: 48.5129 cm^3
• Polarizability: 19.799223 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false