4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase ID: 142830
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.97722
• Monoisotopic Mass: 128.10086006
• SMILES: B1OC(CC(O1)(C)C)C
• Canonical SMILES: CC1OBOC(C1)(C)C
• InChI: InChI=1S/C6H13BO2/c1-5-4-6(2,3)9-7-8-5/h5,7H,4H2,1-3H3
• InChIKey: ARSUQHZDPBOKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: MPBH; Methylpentanediolborane; 4,6,6-Trimethyl-1,3,2-dioxaborinane solution; 甲基戊二醇硼烷; 4,6,6-三甲基-1,3,2-二氧杂硼烷溶液

Database IDs

• MDL Number: MFCD05663892
• PubChem SID: 162237056
• PubChem CID: 6365038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9361
• LogD (pH = 7.4): 1.9361
• Log P: 1.9361
• Molar Refractivity: 31.266 cm^3
• Polarizability: 14.41995 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57 °F
• Density: 1.008 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1165
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37-40-66
• Safety Statements: 9-16-36/37-39-46
• RID/ADR: UN 1165 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1.0 M in dioxane
• Empirical Formula (Hill Notation): C6H13BO2

DETAILS

Sigma Aldrich - 711438

Packaging
25 mL in Sure/Seal™
5 mL in glass bottle