(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl propanoate

• ChemBase ID: 815337
• Molecular Formular: C12H21BO4
• Molecular Mass: 240.10374
• Monoisotopic Mass: 240.15328955
• SMILES: C(=O)(CC)OC/C=C/B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCC(=O)OC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H21BO4/c1-6-10(14)15-9-7-8-13-16-11(2,3)12(4,5)17-13/h7-8H,6,9H2,1-5H3/b8-7+
• InChIKey: VTRUULWULMRRMB-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl propanoate
• IUPAC Traditional name: (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl propanoate
• Synonyms: (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)allyl propionate

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9253
• LogD (pH = 7.4): 2.9253
• Log P: 2.9253
• Molar Refractivity: 60.9477 cm^3
• Polarizability: 26.001102 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%