4,4,5,5-tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane

• ChemBase ID: 75182
• Molecular Formular: C14H27BO2
• Molecular Mass: 238.17398
• Monoisotopic Mass: 238.2104105
• SMILES: B1(OC(C)(C)C(O1)(C)C)/C=C/CCCCCC
• Canonical SMILES: CCCCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H27BO2/c1-6-7-8-9-10-11-12-15-16-13(2,3)14(4,5)17-15/h11-12H,6-10H2,1-5H3
• InChIKey: KQTOSGTXAFJZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-oct-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-oct-1-en-1-yl]-1,3,2-dioxaborolane
• Synonyms: trans-4,4,5,5-Tetramethyl-2-(oct-1-en-1-yl)-1,3,2-dioxaborolane; trans-1-(Oct-1-en-1-yl)boronic acid, pinacol ester; (E)-1-Octenylboronic acid pinacol ester; trans-1-Octenylboronic acid pinacol ester; E-2-(1-Octenyl)-4,4,5,5-tetramethyl-[1,3,2]-dioxaborolane; trans-1-Octen-1-ylboronic acid pinacol ester; (E)-2-(1-Octenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Octenylboronic acid pinacol ester; TRANS-4,4,5,5-TETRAMETHYL-2-OCT-1-ENYL-1,3,2-DIOXABOROLANE; (E)-1-辛烯基硼酸频哪醇酯; E-2-(1-辛烯基)-4,4,5,5-四甲基-[1,3,2]-二氧杂硼烷; 反式-1-辛烯基硼酸频哪醇酯; 反式-1-辛烯-1-基硼酸频哪醇酯; 反-1-辛基硼酸频哪醇酯

Database IDs

• CAS Number: 83947-55-1; 170942-79-7
• MDL Number: MFCD03453667
• Beilstein Number: 7291389
• PubChem SID: 162040100; 24884180
• PubChem CID: 5706555

CALCULATED PROPERTIES

• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.152
• LogD (pH = 7.4): 5.152
• Log P: 5.152
• Molar Refractivity: 68.3996 cm^3
• Polarizability: 28.936445 Å^3

PROPERTIES

Physical Property

• Boiling Point: 86-90 °C/0.4-0.5 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 0.881 g/mL at 25 °C
• Refractive Index: 1.4460; n20/D 1.446

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H27BO2

DETAILS

Sigma Aldrich - 663050

Packaging
1, 10 g in glass bottle