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

• ChemBase ID: 74833
• Molecular Formular: C18H34B2O4
• Molecular Mass: 336.08216
• Monoisotopic Mass: 336.26432037
• SMILES: B1(/C=C(/B2OC(C(O2)(C)C)(C)C)\CCCC)OC(C)(C(O1)(C)C)C
• 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
• InChIKey: SACOFNGKSPZAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-2-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[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-[1-(tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-2-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-1-yl]-1,3,2-dioxaborolane
• Synonyms: (1E)-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-ene; (1E)-Hex-1-ene-1,2-diboronic acid, pinacol diester; 1-[cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)]hexene; 2,2′-[(1Z)-1-Butyl-1,2-ethenediyl]bis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane]; (E)-1-Hexene-1,2-diboronic acid bis(pinacol) ester; 1-[顺-1,2-双(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)]己烯; 2,2′-[(1Z)-1-丁基-1,2-乙烯二基]双[4,4,5,5-四甲基-1,3,2-二氧杂硼烷]; (E)-1-己烯-1,2-双硼酸双(频哪醇)酯

Database IDs

• CAS Number: 185427-48-9; 312693-52-0
• MDL Number: MFCD03093898
• PubChem SID: 24874631; 162039751
• PubChem CID: 6026893

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: 292 °C(lit.); 292°C
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 0.954; 0.954 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C18H34B2O4

DETAILS

Sigma Aldrich - 527602

Packaging
1 g in glass bottle