ethyl 4-(2H3)methyl-3-oxo(5,5,5-2H3)pentanoate

• ChemBase ID: 168620
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(C(=O)CC(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)C(C)C
• InChI: InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3
• InChIKey: XCLDSQRVMMXWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(^2H₃)methyl-3-oxo(5,5,5-^2H₃)pentanoate
• IUPAC Traditional name: ethyl 4-(^2H₃)methyl-3-oxo(5,5,5-^2H₃)pentanoate
• Synonyms: Ethyl 4-Methyl-3-oxopentanoate-d6; Ethyl Isobutyrylacetate-d6

Database IDs

• PubChem SID: 162262752
• PubChem CID: 45039211

CALCULATED PROPERTIES

• Acid pKa: 9.959936
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9780507
• LogD (pH = 7.4): 1.9768718
• Log P: 1.7447324
• Molar Refractivity: 41.258 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Colourless Liquid