4,4,6-trimethyl-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-1,3,2-dioxaborinane

• ChemBase ID: 10545
• Molecular Formular: C12H24B2O4
• Molecular Mass: 253.93856
• Monoisotopic Mass: 254.18607005
• SMILES: O1C(CC(OB1B1OC(CC(O1)(C)C)C)(C)C)C
• Canonical SMILES: CC1OB(OC(C1)(C)C)B1OC(C)CC(O1)(C)C
• InChI: InChI=1S/C12H24B2O4/c1-9-7-11(3,4)17-13(15-9)14-16-10(2)8-12(5,6)18-14/h9-10H,7-8H2,1-6H3
• InChIKey: UEBSWKNVDRJVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 4,4,6-trimethyl-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)-1,3,2-dioxaborinane
• Synonyms: Bis(hexyleneglycolato)diboron; Bis(hexylene glycolato)diboron; 双联(2-甲基-2,4-戊二醇)硼酸酯

Database IDs

• CAS Number: 230299-21-5
• MDL Number: MFCD06246008
• PubChem SID: 24874501; 160973852
• PubChem CID: 2734616

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5242
• LogD (pH = 7.4): 4.5242
• Log P: 4.5242
• Molar Refractivity: 60.932 cm^3
• Polarizability: 28.11265 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C12H24B2O4

DETAILS

Sigma Aldrich - 525685

Packaging
1, 5 g in glass bottle