4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane

• ChemBase ID: 146252
• Molecular Formular: C17H32B2O4
• Molecular Mass: 322.05558
• Monoisotopic Mass: 322.2486703
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C(/B1OC(C(O1)(C)C)(C)C)\CCC
• Canonical SMILES: CCC/C(=C\B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H32B2O4/c1-10-11-13(19-22-16(6,7)17(8,9)23-19)12-18-20-14(2,3)15(4,5)21-18/h12H,10-11H2,1-9H3
• InChIKey: MXQDNQSRLNMUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane
• Synonyms: 1-[cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)] pentene; 2,2′-[(1Z)-1-Propyl-1,2-ethenediyl]bis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane]; (E)-1-Pentene-1,2-diboronic acid bis(pinacol) ester; 1-[顺式-1,2-双(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)]戊烯; 2,2′-[(1Z)-1-丙基-1,2-乙烯二基]双[4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷]; (E)-1-戊烯-1,2-二硼酸双(频哪醇)酯

Database IDs

• CAS Number: 307531-75-5
• MDL Number: MFCD03093909
• PubChem SID: 162240451; 24877718
• PubChem CID: 5900533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0663
• LogD (pH = 7.4): 5.0663
• Log P: 5.0663
• Molar Refractivity: 84.1631 cm^3
• Polarizability: 37.08169 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 301-303 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.954 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C17H32B2O4

DETAILS

Sigma Aldrich - 529907

Packaging
1 g in glass bottle