ethyl 2-acetyl(3,3,4,4,4-2H5)butanoate

• ChemBase ID: 159179
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(=O)C(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)C)CC
• InChI: InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
• InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl(3,3,4,4,4-^2H₅)butanoate
• IUPAC Traditional name: ethyl 2-acetyl(3,3,4,4,4-^2H₅)butanoate
• Synonyms: Ethyl 2-Acetylbutanoate-d5; Ethyl 2-Ethyl-d5-3-oxobutanoate; Ethyl 2-Ethyl-d5-3-oxobutyrate; Ethyl 2-Ethyl-d5-3-ketobutyrate; Ethyl 2-Ethylacetylacetate-d5; 2-Acetylbutanoic-d5 Acid Ethyl Ester

Database IDs

• CAS Number: 141327-44-8
• PubChem SID: 162253314
• PubChem CID: 46779959

CALCULATED PROPERTIES

• Acid pKa: 10.906046
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7220968
• LogD (pH = 7.4): 1.7219642
• Log P: 1.4887652
• Molar Refractivity: 41.2321 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; Methanol
• Apperance: Colourless Liquid