1,3-diethyl 2-(2H3)methylpropanedioate

• ChemBase ID: 167351
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CCOC(=O)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C
• InChI: InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
• InChIKey: UPQZOUHVTJNGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(^2H₃)methylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(^2H₃)methylpropanedioate
• Synonyms: Methyl-d3-propanedioic Acid Diethyl Ester; Diethyl Methyl-d3-malonate

Database IDs

• CAS Number: 54840-57-2
• PubChem SID: 162261484
• PubChem CID: 10535298

CALCULATED PROPERTIES

• Acid pKa: 13.057212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.217273
• LogD (pH = 7.4): 1.217272
• Log P: 1.217273
• Molar Refractivity: 42.5977 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Clear Liquid
• Boiling Point: 198-199°C

REFERENCES

• Bartell, L., et al.: J. Chem. Phys., 42, 85 (1965)
• Suzuki, T., et al.: Agric. Biol. Chem., 44, 2519 (1965)
• Suzuki, T., et al.: Appl. Ent. Zoo., 18, 134 (1965)