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

• ChemBase ID: 140489
• Molecular Formular: C11H21BO2
• Molecular Mass: 196.09424
• Monoisotopic Mass: 196.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCC
• Canonical SMILES: CCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H21BO2/c1-6-7-8-9-12-13-10(2,3)11(4,5)14-12/h8-9H,6-7H2,1-5H3/b9-8+
• InChIKey: IMIHEZMTQOARIK-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(1E)-pent-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(1E)-pent-1-en-1-yl]-1,3,2-dioxaborolane
• Synonyms: E-2-(1-Pentenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Pentenylboronic acid pinacol ester; trans-1-Penten-1-ylboronic acid pinacol ester; (E)-1-PENTENYLBORONIC ACID PINACOL ESTER; (E)-2-(1-Pentenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Hexyl-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; (E)-1-Pentenylboronic acid pinacol ester; E-2-(1-戊烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-1-戊烯基硼酸频哪醇酯; 反式-1-戊烯-1-基硼酸频哪醇酯; (E)-1-戊烯基硼酸频哪酯

Database IDs

• CAS Number: 161395-96-6
• MDL Number: MFCD05663882
• PubChem SID: 24884719; 162234733
• PubChem CID: 15211560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9631
• LogD (pH = 7.4): 3.9631
• Log P: 3.9631
• Molar Refractivity: 54.5966 cm^3
• Polarizability: 23.399754 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111 °C/28 mmHg; 110-111°C/28mm
• Flash Point: 179.6 °F; 82 °C; 82°C(180°F)
• Density: 0.884; 0.884 g/mL at 25 °C
• Refractive Index: 1.441; n20/D 1.441

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H21BO2

DETAILS

Sigma Aldrich - 665169

Packaging
1, 5 g in glass bottle