tert-butyldimethyl{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-yn-2-yl]oxy}silane

• ChemBase ID: 141456
• Molecular Formular: C16H31BO3Si
• Molecular Mass: 310.31204
• Monoisotopic Mass: 310.21355178
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CC(C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: CC(O[Si](C(C)(C)C)(C)C)C#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H31BO3Si/c1-13(18-21(9,10)14(2,3)4)11-12-17-19-15(5,6)16(7,8)20-17/h13H,1-10H3
• InChIKey: KGDJKWYVGUGRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethyl{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-yn-2-yl]oxy}silane
• IUPAC Traditional name: tert-butyldimethyl{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-yn-2-yl]oxy}silane
• Synonyms: 2-((3-tert-Butyldimethylsilyloxy)-1-butyn-1-yl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; 3-(tert-Butyldimethylsilyloxy)-1-butyn-1-ylboronic acid pinacol ester; 2-((3-叔丁基二甲硅氧基)-1-丁炔-1-基)-4,4,5,5-四甲基-(1,3,2)二氧杂硼烷; 3-(叔丁基二甲硅氧基)-1-丁炔-1-基硼酸频哪醇酯

Database IDs

• MDL Number: MFCD08705270
• PubChem SID: 162235690; 24885233
• PubChem CID: 12174058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0619
• LogD (pH = 7.4): 5.0619
• Log P: 5.0619
• Molar Refractivity: 78.7642 cm^3
• Polarizability: 35.36499 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.9158 g/mL at 25 °C
• Refractive Index: n20/D 1.4488

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H31BO3Si

DETAILS

Sigma Aldrich - 674729

Application
Alkynylboronates participate in a variety of regio- and stereoselective carbon-carbon bond forming processes including enyne cross-metathesis and the Alder ene reaction.1,2
Packaging
1, 5 g in glass bottle