4,4,5,5-tetramethyl-2-[(4E)-oct-4-en-4-yl]-1,3,2-dioxaborolane

• ChemBase ID: 295029
• Molecular Formular: C14H27BO2
• Molecular Mass: 238.17398
• Monoisotopic Mass: 238.2104105
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C(=C\CCC)/CCC
• Canonical SMILES: CCC/C(=C/CCC)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H27BO2/c1-7-9-11-12(10-8-2)15-16-13(3,4)14(5,6)17-15/h11H,7-10H2,1-6H3/b12-11-
• InChIKey: MVGKIRIFMYLBJA-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(4E)-oct-4-en-4-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(4E)-oct-4-en-4-yl]-1,3,2-dioxaborolane
• Synonyms: 4-Octen-4-ylboronic acid pinacol ester; 4-辛烯-4-基硼酸频哪醇酯

Database IDs

• CAS Number: 177949-95-0
• MDL Number: MFCD03788750
• Beilstein Number: 9128681
• PubChem SID: 180680560
• PubChem CID: 24208878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5174
• LogD (pH = 7.4): 4.5174
• Log P: 4.5174
• Molar Refractivity: 69.2933 cm^3
• Polarizability: 28.936445 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4480

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%