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

• ChemBase ID: 139447
• Molecular Formular: C16H33BO3Si
• Molecular Mass: 312.32792
• Monoisotopic Mass: 312.22920185
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCO[Si](C)(C)C(C)(C)C
• Canonical SMILES: C[Si](C(C)(C)C)(OCC/C=C/B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H33BO3Si/c1-14(2,3)21(8,9)18-13-11-10-12-17-19-15(4,5)16(6,7)20-17/h10,12H,11,13H2,1-9H3/b12-10+
• InChIKey: ODTSJDLTXNDTBB-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethyl{[(3E)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-yl]oxy}silane
• IUPAC Traditional name: tert-butyldimethyl{[(3E)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-yl]oxy}silane
• Synonyms: trans-2-[4-(tert-butyldimethylsilyloxy)-1-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-4-(tert-Butyldimethylsiloxy)-1-buten-1-ylboronic acid pinacol ester; TRANS-4-(TERT-BUTYLDIMETHYLSILOXY)-1-BUTEN-1-YLBORONIC ACID PINACOL ESTER; 反式-2-[4-(叔丁基二甲基硅氧基)-1-丁烯-1-基]-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 反式-4-(叔丁基二甲基硅氧基)-1-丁烯-1-基硼酸频哪醇酯

Database IDs

• CAS Number: 480425-30-7
• MDL Number: MFCD05664265
• PubChem SID: 24881043; 162233695
• PubChem CID: 16217344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9832
• LogD (pH = 7.4): 4.9832
• Log P: 4.9832
• Molar Refractivity: 81.7724 cm^3
• Polarizability: 36.223732 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 297-298 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.888 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4470(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C16H33BO3Si

DETAILS

Sigma Aldrich - 588849

Packaging
1, 5 g in glass bottle