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

• ChemBase ID: 136706
• Molecular Formular: C21H38B2O6
• Molecular Mass: 408.14482
• Monoisotopic Mass: 408.28544974
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C(=C(\B1OC(C(O1)(C)C)(C)C)/C(=O)OC)/CCCCC
• Canonical SMILES: CCCCC/C(=C(/B1OC(C(O1)(C)C)(C)C)\C(=O)OC)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H38B2O6/c1-11-12-13-14-15(22-26-18(2,3)19(4,5)27-22)16(17(24)25-10)23-28-20(6,7)21(8,9)29-23/h11-14H2,1-10H3
• InChIKey: GBZYBLPXADRNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-enoate
• IUPAC Traditional name: methyl 2,3-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-enoate
• Synonyms: Methyl 4,4,5,5-tetramethyl-alpha-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexylidene]-1,3,2-dioxaborolane-2-acetate; Methyl(cis-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl))-2-octenoate; Methyl (Z)-oct-2-enoate-2,3-diboronic acid bis(pinacol) ester; (顺-2,3-双(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基))-2-辛烯酸甲酯; 4,4,5,5-四甲基-a-[1-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)亚己基]-1,3,2-二氧杂硼烷-2-乙酸甲酯; (Z)-辛-2-烯酸-2,3-二硼酸双(频哪醇)甲酯

Database IDs

• CAS Number: 312693-51-9
• MDL Number: MFCD03427017
• PubChem SID: 24874630; 162230976
• PubChem CID: 16213848

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5835
• LogD (pH = 7.4): 5.5835
• Log P: 5.5835
• Molar Refractivity: 105.3461 cm^3
• Polarizability: 45.21277 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 278-279 °C(lit.)
• Refractive Index: n20/D >1.4690(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Linear Formula: CH3OOCC(BO2C2(CH3)4)C(BO2C2(CH3)4)(CH2)4CH3

DETAILS

Sigma Aldrich - 527599

Packaging
1 g in glass bottle