ethyl 2,2-diethyl-3-oxobutanoate

• ChemBase ID: 270444
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(C(=O)OCC)(C(=O)C)(CC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(CC)CC
• InChI: InChI=1S/C10H18O3/c1-5-10(6-2,8(4)11)9(12)13-7-3/h5-7H2,1-4H3
• InChIKey: WEIQRLLXVVSKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-diethyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2,2-diethyl-3-oxobutanoate
• Synonyms: ethyl 2,2-diethyl-3-oxobutanoate; 2,2-Diethylacetoacetic acid ethyl ester; Ethyl 2,2-diethylacetoacetate; 2,2-二乙基乙酰乙酸乙酯

Database IDs

• CAS Number: 1619-57-4
• EC Number: 216-581-0
• MDL Number: MFCD00048552
• Beilstein Number: 1767891
• PubChem SID: 164326354
• PubChem CID: 538781

CALCULATED PROPERTIES

• Acid pKa: 18.363602
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4893482
• LogD (pH = 7.4): 2.4893482
• Log P: 2.4893482
• Molar Refractivity: 50.3341 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/13mm
• Refractive Index: 1.4330
• Hydrophobicity(logP): 2.449

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%