methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-enoate

• ChemBase ID: 147316
• Molecular Formular: C15H27BO4
• Molecular Mass: 282.18348
• Monoisotopic Mass: 282.20023974
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C(=C/C(=O)OC)/CCCCC
• Canonical SMILES: CCCCC/C(=C\C(=O)OC)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H27BO4/c1-7-8-9-10-12(11-13(17)18-6)16-19-14(2,3)15(4,5)20-16/h11H,7-10H2,1-6H3
• InChIKey: KIZPVRIPRYPEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-enoate
• IUPAC Traditional name: methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-enoate
• Synonyms: Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-octenoate; Methyl (Z)-oct-2-enoate-3-boronic acid pinacol ester; 3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-2-辛烯酸甲酯; (Z)-辛-2-烯酸-3-硼酸频哪醇甲酯

Database IDs

• CAS Number: 352534-74-8
• MDL Number: MFCD03093978
• PubChem SID: 162241506; 24878484
• PubChem CID: 6013547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3559
• LogD (pH = 7.4): 4.3559
• Log P: 4.3559
• Molar Refractivity: 75.7045 cm^3
• Polarizability: 31.519794 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 287-288 °C(lit.)
• Density: 0.965 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C15H27BO4

DETAILS

Sigma Aldrich - 540625

Packaging
1 g in glass bottle