4,4,5,5-tetramethyl-2-(3,3,5,5-tetramethylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane

• ChemBase ID: 290086
• Molecular Formular: C16H29BO2
• Molecular Mass: 264.21126
• Monoisotopic Mass: 264.22606057
• SMILES: CC1(C)CC(C)(C)C=C(B2OC(C)(C)C(C)(C)O2)C1
• Canonical SMILES: CC1(C)CC(=CC(C1)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H29BO2/c1-13(2)9-12(10-14(3,4)11-13)17-18-15(5,6)16(7,8)19-17/h9H,10-11H2,1-8H3
• InChIKey: XVMFBRCBEYKITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3,3,5,5-tetramethylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3,3,5,5-tetramethylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(3,3,5,5-tetramethyl-1-cyclohexen-1-yl)-1,3,2-dioxaborolane; 4,4,5,5-TetraMethyl-2-(3,3,5,5-tetraMethylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 859217-85-9
• MDL Number: MFCD16659018
• PubChem SID: 180675617
• PubChem CID: 23142059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7482
• LogD (pH = 7.4): 4.7482
• Log P: 4.7482
• Molar Refractivity: 76.3365 cm^3
• Polarizability: 31.890514 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%