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

• ChemBase ID: 295011
• Molecular Formular: C18H34B2O4
• Molecular Mass: 336.08216
• Monoisotopic Mass: 336.26432037
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C(\B1OC(C(O1)(C)C)(C)C)/CCCC
• Canonical SMILES: CCCC/C(=C/B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H34B2O4/c1-10-11-12-14(20-23-17(6,7)18(8,9)24-20)13-19-21-15(2,3)16(4,5)22-19/h13H,10-12H2,1-9H3/b14-13-
• InChIKey: SACOFNGKSPZAFQ-YPKPFQOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hex-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)hexene; (E)-1-Hexene-1,2-diboronic acid bis(pinacol) ester; (E)-1-庚烯-1,2-二硼酸双(频那醇)酯

Database IDs

• CAS Number: 185427-48-9
• MDL Number: MFCD03093898
• Beilstein Number: 7768251
• PubChem SID: 180680542
• PubChem CID: 5708399

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4626
• LogD (pH = 7.4): 5.4626
• Log P: 5.4626
• Molar Refractivity: 88.7641 cm^3
• Polarizability: 38.9252 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/0.08mm
• Flash Point: >110°C(230°F)
• Density: 0.954
• Refractive Index: 1.4560

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%