1,3-diethyl 2-(2H9)butylpropanedioate

• ChemBase ID: 167318
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: C(C(=O)OCC)(CCCC)C(=O)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
• InChIKey: RPNFNBGRHCUORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(^2H₉)butylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(^2H₉)butylpropanedioate
• Synonyms: Butyl-malonic Acid Diethyl Ester-d9; Butyl-propanedioic Acid Diethyl Ester-d9; Butylpropanedioic Acid Diethyl Ester-d9; NSC 4565-d9; Diethyl 2-n-Butylmalonate-d9

Database IDs

• CAS Number: 1189865-34-6
• PubChem SID: 162261451
• PubChem CID: 45038999

CALCULATED PROPERTIES

• Acid pKa: 13.480827
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5509791
• LogD (pH = 7.4): 2.5509787
• Log P: 2.5509791
• Molar Refractivity: 56.4007 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMSO; Ethyl Acetate; Methanol
• Apperance: Liquid
• Melting Point: 130-135°C