(3E)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one

• ChemBase ID: 815346
• Molecular Formular: C10H17BO3
• Molecular Mass: 196.05118
• Monoisotopic Mass: 196.1270748
• SMILES: CC(=O)/C=C/B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BO3/c1-8(12)6-7-11-13-9(2,3)10(4,5)14-11/h6-7H,1-5H3/b7-6+
• InChIKey: JXORKYUYGAUCBT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
• Synonyms: (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one

Database IDs

• CAS Number: 167896-52-8

CALCULATED PROPERTIES

• Acid pKa: 19.752712
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8245
• LogD (pH = 7.4): 2.8245
• Log P: 2.8245
• Molar Refractivity: 50.5878 cm^3
• Polarizability: 21.619175 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%