2-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 68160
• Molecular Formular: C14H23BO4
• Molecular Mass: 266.14102
• Monoisotopic Mass: 266.16893962
• SMILES: O1B(OC(C1(C)C)(C)C)C1=CCC2(OCCO2)CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCC2(CC1)OCCO2
• InChI: InChI=1S/C14H23BO4/c1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14/h5H,6-10H2,1-4H3
• InChIKey: JCHWHOHZZYWUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(1,4-dioxaspiro-[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane; 1,4-Dioxaspiro[4,5]dec-7-en-8-boronic acid pinacol ester; 1,4-Dioxaspiro[4,5]dec-7-en-8-boronic acid pinacol ester; 2-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1,4-Dioxaspiro[4,5]dec-7-en-8-boronic acid, pinacol ester; 1,4-二氧螺[4,5]癸-7-烯-8-硼酸频哪酯

Database IDs

• CAS Number: 680596-79-6
• MDL Number: MFCD04115656
• PubChem SID: 162033892
• PubChem CID: 3697076

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5444
• LogD (pH = 7.4): 2.5444
• Log P: 2.5444
• Molar Refractivity: 69.1801 cm^3
• Polarizability: 28.846746 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 60-62°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store at -20°C/Store under Argon
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 96%