2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141384
• Molecular Formular: C12H23BO2
• Molecular Mass: 210.12082
• Monoisotopic Mass: 210.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/C(C)(C)C
• Canonical SMILES: CC(/C=C/B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C12H23BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H,1-7H3/b9-8+
• InChIKey: VTGDQOPDGQPGRO-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: E-2-(3,3-Dimethylbutenyl)boronic acid pinacol ester; trans-2-(3,3-Dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-(3,3-Dimethylbuten-1-yl)boronic acid pinacol ester; E-2-(3,3-二甲基丁烯基)硼酸频哪醇酯; 反式-2-(3,3-二甲基丁-1-烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-(3,3-二甲基丁烯-1-基)硼酸频哪醇酯

Database IDs

• MDL Number: MFCD08276881
• PubChem SID: 24884901; 162235618
• PubChem CID: 11769738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3305
• LogD (pH = 7.4): 4.3305
• Log P: 4.3305
• Molar Refractivity: 59.0193 cm^3
• Polarizability: 25.245113 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C
• Flash Point: 181.4 °F; 83 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 667277

Packaging
1, 5 g in glass bottle