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

• ChemBase ID: 141122
• Molecular Formular: C11H21BO2
• Molecular Mass: 196.09424
• Monoisotopic Mass: 196.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)CC=C(C)C
• Canonical SMILES: CC(=CCB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H21BO2/c1-9(2)7-8-12-13-10(3,4)11(5,6)14-12/h7H,8H2,1-6H3
• InChIKey: QXDMQRNIDKVRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3-methylbut-2-en-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3-methylbut-2-en-1-yl)-1,3,2-dioxaborolane
• Synonyms: 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,3-Dimethylallylboronic acid pinacol ester; 3-Methyl-2-butenylboronic acid pinacol ester; 2-(3-甲基-2-丁烯)-4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷; 3,3-二甲基烯丙基硼酸频哪醇酯; 3-甲基-2-丁烯基硼酸频哪醇酯

Database IDs

• CAS Number: 141550-13-2
• MDL Number: MFCD10567001
• PubChem SID: 162235357
• PubChem CID: 15385603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3247
• LogD (pH = 7.4): 3.3247
• Log P: 3.3247
• Molar Refractivity: 55.2197 cm^3
• Polarizability: 23.399754 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42-45 °C/0.6 mmHg
• Flash Point: 168.8 °F; 76 °C
• Density: 0.885 g/mL at 25 °C
• Refractive Index: n20/D 1.4395

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H21BO2

DETAILS

Sigma Aldrich - 696528

Packaging
1 g in glass bottle