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

• ChemBase ID: 140308
• Molecular Formular: C12H23BO2
• Molecular Mass: 210.12082
• Monoisotopic Mass: 210.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCCC
• Canonical SMILES: CCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H23BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h9-10H,6-8H2,1-5H3/b10-9+
• InChIKey: PAOJMGKYYPHNDO-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-hex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-hex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-2-(1-Hexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Hexenylboronic acid pinacol ester; trans-1-Hexen-1-ylboronic acid pinacol ester; TRANS-1-HEXENYLBORONIC ACID PINACOL ESTER; (E)-2-(1-己烯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 反-1-己烯基硼酸频哪醇酯; 反式-1-己烯-1-基硼酸频哪醇酯

Database IDs

• CAS Number: 126688-97-9
• MDL Number: MFCD05663883
• PubChem SID: 24884656; 162234552
• PubChem CID: 11106616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3594
• LogD (pH = 7.4): 4.3594
• Log P: 4.3594
• Molar Refractivity: 59.1976 cm^3
• Polarizability: 25.245113 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-65 °C/0.5-0.6 mmHg
• Flash Point: 195.8 °F; 91 °C
• Density: 0.875 g/mL at 25 °C
• Refractive Index: n20/D 1.443

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: 97%; 98%
• Empirical Formula (Hill Notation): C12H23BO2

DETAILS

Sigma Aldrich - 663743

Packaging
1, 5 g in glass bottle