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

• ChemBase ID: 87551
• Molecular Formular: C12H23BO2
• Molecular Mass: 210.12082
• Monoisotopic Mass: 210.17911038
• SMILES: O1B(OC(C1(C)C)(C)C)CCC=C(C)C
• Canonical SMILES: CC(=CCCB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H23BO2/c1-10(2)8-7-9-13-14-11(3,4)12(5,6)15-13/h8H,7,9H2,1-6H3
• InChIKey: WHSCXARPDWZZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-methylpent-3-en-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-methylpent-3-en-1-yl)-1,3,2-dioxaborolane
• Synonyms: 2-Methylpent-2-ene-5-boronic acid, pinacol ester; 2-(4-Methyl-3-pentenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Methylpent-2-ene-5-boronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-(4-methyl-3-pentenyl)-1,3,2-dioxaborolane; 4-Methyl-3-pentenylboronic acid pinacol ester; 2-(4-甲基-3-戊烯基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 2-甲基戊-2-烯-5-硼酸频哪醇酯; 4,4,5,5-四甲基-2-(4-甲基-3-戊烯基)-1,3,2-二氧杂硼烷; 4-甲基-3-戊烯基硼酸频哪醇酯

Database IDs

• MDL Number: MFCD08741439
• PubChem SID: 162074591
• PubChem CID: 17999380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.721
• LogD (pH = 7.4): 3.721
• Log P: 3.721
• Molar Refractivity: 59.8207 cm^3
• Polarizability: 25.245113 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-223 °C/760 mmHg
• Flash Point: 185 °F; 85 °C
• Density: 0.881 g/mL at 25 °C
• Refractive Index: n20/D 1.441

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H23BO2

DETAILS

Sigma Aldrich - 695866

Packaging
1, 5 g in glass bottle