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

• ChemBase ID: 74832
• Molecular Formular: C19H36B2O4
• Molecular Mass: 350.10874
• Monoisotopic Mass: 350.27997043
• SMILES: B1(/C=C(\B2OC(C(O2)(C)C)(C)C)/CCCCC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CCCCC/C(=C/B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H36B2O4/c1-10-11-12-13-15(21-24-18(6,7)19(8,9)25-21)14-20-22-16(2,3)17(4,5)23-20/h14H,10-13H2,1-9H3
• InChIKey: KBMWLQPDFRGVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-2-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-2-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hept-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)heptene; 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptene; 2,2′-[(1Z)-1-Pentyl-1,2-ethenediyl]bis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane]; 1-[cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)] heptene; (E)-1-Heptene-1,2-diboronic acid bis(pinacol) ester; (E)-1-庚烯-1,2-二硼酸双(频那醇)酯; 1-[顺-1,2-双(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)]庚烯; 1-庚烯-1,2-二硼酸双(2,3-二甲基-2,3-丁二醇)酯

Database IDs

• CAS Number: 307531-74-4
• MDL Number: MFCD02683463
• Beilstein Number: 8859280
• PubChem SID: 24877717; 162039750
• PubChem CID: 5708398

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8589
• LogD (pH = 7.4): 5.8589
• Log P: 5.8589
• Molar Refractivity: 93.3651 cm^3
• Polarizability: 40.769005 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 108°C/0.08mm; 330 °C(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.949; 0.949 g/mL at 25 °C(lit.)
• Refractive Index: 1.4560; n20/D 1.457(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C19H36B2O4