4-({[(4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one

• ChemBase编号: 150441
• 分子式: C10H14CuO4
• 平均质量: 261.76176
• 单一同位素质量: 261.01880643
• SMILES: C/C(=C\C(=O)C)/O[Cu]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Cu]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Cu/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: QYJPSWYYEKYVEJ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 4-({[(4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one; (3E)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one
• IUPAC传统名: 4-({[(4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one; (3E)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one
• 别名: 2,4-戊二酮 铜(II) 衍生物; 2,4-戊二酮铜(II); 乙酰丙酮铜; 乙酰丙酮酸铜; 乙酰丙酮铜(II); Cu(acac)2; 2,4-Pentanedione copper(II) derivative; Bis(2,4-pentanedionato)copper(II); Cupric acetylacetonate; Copper(II) acetylacetonate; Bis(acetylacetonato)copper(II); Copper(II) 2,4-pentanedionate

登记号

• CAS号: 13395-16-9
• EC号: 236-477-9
• MDL号: MFCD00000016
• Beilstein号: 4157957
• PubChem SID: 24873754; 24893105; 24882060; 162244602
• PubChem CID: 5749883

理论计算性质

• Acid pKa: 19.13614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0454
• LogD (pH = 7.4): -0.0454
• Log P: -0.0454
• 摩尔折射率: 54.8498 cm^3
• 极化性: 23.55381 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: powder
• 熔点: 284-288 °C (dec.)(lit.); ca 286°C dec.
• 沸点: 160°C/10mm

安全信息

• RTECS编号: GL6520000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (KT); ≥99.99% trace metals basis; 97%; 98%
• 级别: purum
• 线性分子式: Cu(C5H7O2)2

详细说明

Sigma Aldrich - 514365

包装
10, 50 g in poly bottle

Sigma Aldrich - C87851

包装
25, 100, 500 g in poly bottle

参考文献

• Catalyst for the carbenoid reaction of diazoacetate esters with silyl enol ethers to give siloxycyclopropanes: Liebigs Ann. Chem., 512 (1984); Org. Synth. Coll., 9, 573 (1998).
• In catalytic amounts promotes the selective O-benzylation of primary alcohols with benzyl chloride, in the presence of secondary alcohols or phenols: Tetrahedron Lett., 44, 8483 (2003). For a brief feature on uses of the reagent in synthesis, see: Synlett, 2859 (2005).
• The most effective of a number of metal chelates studied in enabling the reduction of aromatic nitro-compounds by sodium borohydride: J. Chem. Soc., Perkin 1, 2409 (1979).
• Promotes the coupling of organozinc reagents with allylic halides to give , δ-unsaturated esters: Tetrahedron Lett., 24, 2749 (1983).