(2H3)methyl 3-oxobutanoate

• ChemBase ID: 174069
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)C
• InChI: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
• InChIKey: WRQNANDWMGAFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 3-oxobutanoate
• IUPAC Traditional name: (^2H₃)methyl 3-oxobutanoate
• Synonyms: 3-Oxobutanoic Acid Methyl-d3 Ester; 3-Oxobutyric Acid Methyl-d3 Ester; Acetoacetate methyl-d3 Ester; Methyl-d3 3-Oxobutyrate; Methyl-d3 3-Oxobutanoate

Database IDs

• CAS Number: 107694-22-4
• PubChem SID: 164229979
• PubChem CID: 45039867

CALCULATED PROPERTIES

• Acid pKa: 10.27738
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3777284
• LogD (pH = 7.4): 0.37716043
• Log P: 0.14440231
• Molar Refractivity: 27.308 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofurane
• Apperance: Oily Liquid