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

• ChemBase ID: 294886
• Molecular Formular: C11H21BO3
• Molecular Mass: 212.09364
• Monoisotopic Mass: 212.15837493
• SMILES: CC(C)(O)/C=C/B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC(/C=C/B1OC(C(O1)(C)C)(C)C)(O)C
• InChI: InChI=1S/C11H21BO3/c1-9(2,13)7-8-12-14-10(3,4)11(5,6)15-12/h7-8,13H,1-6H3/b8-7+
• InChIKey: FBCZPBPTNCLUII-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 581802-26-8
• MDL Number: MFCD10698506
• PubChem SID: 180680417
• PubChem CID: 11117347

CALCULATED PROPERTIES

• Acid pKa: 15.019306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3593
• LogD (pH = 7.4): 2.3593
• Log P: 2.3593
• Molar Refractivity: 56.2263 cm^3
• Polarizability: 24.00671 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%