1,3-diethyl 2-ethoxypropanedioate

• ChemBase ID: 68484
• Molecular Formular: C9H16O5
• Molecular Mass: 204.22034
• Monoisotopic Mass: 204.09977361
• SMILES: C(=O)(C(C(=O)OCC)OCC)OCC
• Canonical SMILES: CCOC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C9H16O5/c1-4-12-7(8(10)13-5-2)9(11)14-6-3/h7H,4-6H2,1-3H3
• InChIKey: PMIWYGMNGVBLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-ethoxypropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-ethoxypropanedioate
• Synonyms: Ethoxymalonic acid diethyl ester; Diethyl 2-ethoxymalonate

Database IDs

• CAS Number: 37555-99-0
• MDL Number: MFCD00087125
• PubChem SID: 162034215
• PubChem CID: 12196926

CALCULATED PROPERTIES

• Acid pKa: 15.656412
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95906276
• LogD (pH = 7.4): 0.95906276
• Log P: 0.95906276
• Molar Refractivity: 48.8612 cm^3
• Polarizability: 19.639914 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%