2-[(1E)-3-cyclopentylprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 140733
• Molecular Formular: C14H25BO2
• Molecular Mass: 236.1581
• Monoisotopic Mass: 236.19476044
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CC1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/CC1CCCC1
• InChI: InChI=1S/C14H25BO2/c1-13(2)14(3,4)17-15(16-13)11-7-10-12-8-5-6-9-12/h7,11-12H,5-6,8-10H2,1-4H3/b11-7+
• InChIKey: GXNIAKZVBGUMHU-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-cyclopentylprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-3-cyclopentylprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[(1E)-3-Cyclopentyl-1-propen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(3-Cyclopentylpropen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-3-(Cyclopentyl)-1-propenylboronic acid pinacol ester; 反式-2-(3-环戊基丙烯-1-基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-3-环戊基-1-丙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-57-0
• MDL Number: MFCD08276877
• PubChem SID: 24884879; 162234973
• PubChem CID: 16218195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5822
• LogD (pH = 7.4): 4.5822
• Log P: 4.5822
• Molar Refractivity: 66.545 cm^3
• Polarizability: 28.199532 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-93 °C/0.4 mmHg
• Flash Point: 230 °F
• Density: 0.927 g/mL at 25 °C
• Refractive Index: n20/D 1.456

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H25BO2

DETAILS

Sigma Aldrich - 667013

Packaging
1 g in glass bottle