2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 74844
• Molecular Formular: C10H21BO2
• Molecular Mass: 184.08354
• Monoisotopic Mass: 184.16346031
• SMILES: O1B(OC(C1(C)C)(C)C)CCCC
• Canonical SMILES: CCCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H21BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6-8H2,1-5H3
• InChIKey: ZHBANXSNVFDSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Butyl-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; Butane-1-boronic acid, pinacol ester; 2-Butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; n-Butylboronic acid pinacol ester; 2-丁基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 正丁基硼酸频哪醇酯

Database IDs

• CAS Number: 69190-62-1
• MDL Number: MFCD03789255
• PubChem SID: 162039762; 24885603
• PubChem CID: 2773615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4315
• LogD (pH = 7.4): 3.4315
• Log P: 3.4315
• Molar Refractivity: 49.8211 cm^3
• Polarizability: 21.792545 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 58°C
• Density: 0.865; 0.865 g/mL
• Refractive Index: 1.4182; n/D 1.4182

Safety Information

• Storage Warning: Irritant
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H21BO2

DETAILS

Sigma Aldrich - 680923

Packaging
1, 10 g in glass bottle