(2H7)propan-2-yl 3-oxobutanoate

• ChemBase ID: 171854
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CC(=O)CC(=O)OC(C)C
• Canonical SMILES: CC(=O)CC(=O)OC(C)C
• InChI: InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
• InChIKey: GVIIRWAJDFKJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propan-2-yl 3-oxobutanoate
• IUPAC Traditional name: (^2H₇)propan-2-yl 3-oxobutanoate
• Synonyms: 3-Oxo-butanoic Acid 1-Methylethyl Ester-d7; 3-Oxobutanoic Acid Isopropyl Ester-d7; Acetoacetic Acid Isopropyl Ester-d7; Isopropyl Acetoacetate-d7; Isopropyl Acetoacetate-d7

Database IDs

• PubChem SID: 164227764
• PubChem CID: 71749587

CALCULATED PROPERTIES

• Acid pKa: 9.639854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1510872
• LogD (pH = 7.4): 1.1486275
• Log P: 0.9177853
• Molar Refractivity: 36.4754 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Liquid