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

• ChemBase ID: 139354
• Molecular Formular: C11H21BO2
• Molecular Mass: 196.09424
• Monoisotopic Mass: 196.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)C(=C(C)C)C
• Canonical SMILES: CC(=C(B1OC(C(O1)(C)C)(C)C)C)C
• InChI: InChI=1S/C11H21BO2/c1-8(2)9(3)12-13-10(4,5)11(6,7)14-12/h1-7H3
• InChIKey: LMHXDKYPKRJWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3-methylbut-2-en-2-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3-methylbut-2-en-2-yl)-1,3,2-dioxaborolane
• Synonyms: 3-Methyl-2-buten-2-ylboronic acid pinacol ester; 3-甲基-2-丁烯-2-基硼酸频哪醇酯

Database IDs

• CAS Number: 219488-99-0
• PubChem SID: 162233602
• PubChem CID: 10130356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0856
• LogD (pH = 7.4): 3.0856
• Log P: 3.0856
• Molar Refractivity: 55.1713 cm^3
• Polarizability: 23.399754 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 159.8 °F; 71 °C
• Density: 0.888 g/mL at 25 °C
• Refractive Index: n20/D 1.450

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H21BO2

DETAILS

Sigma Aldrich - 688290

Packaging
1 g in glass bottle