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

• ChemBase ID: 141428
• Molecular Formular: C10H19BO2
• Molecular Mass: 182.06766
• Monoisotopic Mass: 182.14781025
• SMILES: B1(OC(C(O1)(C)C)(C)C)C/C=C/C
• Canonical SMILES: C/C=C/CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H19BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6-7H,8H2,1-5H3/b7-6+
• InChIKey: ARSSMJZIAKUXEW-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-but-2-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(2E)-but-2-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: E-Crotylboronic acid pinacol ester; trans-2-(2-Buten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-Crotylboronic acid pinacol ester; E-巴豆基硼酸频哪醇酯; 反式-2-(2-丁烯-1-基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-巴豆基硼酸频哪醇酯

Database IDs

• CAS Number: 69611-02-5
• MDL Number: MFCD10567014
• PubChem SID: 162235662
• PubChem CID: 11805368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1713
• LogD (pH = 7.4): 3.1713
• Log P: 3.1713
• Molar Refractivity: 50.9377 cm^3
• Polarizability: 21.554663 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 145.4 °F; 63 °C
• Density: 0.888 g/mL at 25 °C
• Refractive Index: n20/D 1.434

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H19BO2

DETAILS

Sigma Aldrich - 691623

Packaging
1, 5 g in glass bottle