2-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-ol

• ChemBase ID: 815336
• Molecular Formular: C17H27BO3
• Molecular Mass: 290.20548
• Monoisotopic Mass: 290.20532512
• SMILES: CC(CCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(O)C
• Canonical SMILES: CC(CCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(O)C
• InChI: InChI=1S/C17H27BO3/c1-15(2,19)12-11-13-7-9-14(10-8-13)18-20-16(3,4)17(5,6)21-18/h7-10,19H,11-12H2,1-6H3
• InChIKey: MXUROTOJKBXHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-ol
• IUPAC Traditional name: 2-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-ol
• Synonyms: 2-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)butan-2-ol

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2044
• LogD (pH = 7.4): 4.2044
• Log P: 4.2044
• Molar Refractivity: 80.942 cm^3
• Polarizability: 33.75622 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%