dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate

• ChemBase编号: 150751
• 分子式: C12H14O16Zn3
• 平均质量: 610.36996
• 单一同位素质量: 605.81561037
• SMILES: C1C(=O)O[Zn]OC(=O)C1(CC(=O)O[Zn]OC(=O)CC1(CC(=O)O[Zn]OC1=O)O)O.O.O
• Canonical SMILES: O=C(CC1(O)CC(=O)O[Zn]OC1=O)O[Zn]OC(=O)CC1(O)CC(=O)O[Zn]OC1=O.O.O
• InChI: InChI=1S/2C6H8O7.2H2O.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2;;;/q;;;;3*+2/p-6
• InChIKey: OXAGUGIXGVHDGD-UHFFFAOYSA-H

名称和登记号

名称

• IUPAC标准名: dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate
• IUPAC传统名: dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate
• 别名: 柠檬酸 锌盐; 柠檬酸锌 三元 二水合物; 柠檬酸锌 二水合物; 柠檬酸锌 二水合物; 柠檬酸三锌 二水合物; Citric acid zinc salt; Zinc citrate tribasic dihydrate; Zinc citrate dihydrate; Zinc citrate dihydrate; Zinc citrate tribasic dihydrate

登记号

• CAS号: 5990-32-9
• EC号: 208-901-2
• MDL号: MFCD00150587
• Beilstein号: 3819614
• PubChem SID: 24871717; 24890312; 162244911
• PubChem CID: 71311483

理论计算性质

• Acid pKa: 11.573981
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5272005
• LogD (pH = 7.4): -2.527229
• Log P: -4.6272
• 摩尔折射率: 65.6822 cm^3
• 极化性: 38.944748 Å^3
• 极化表面积: 198.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: powder
• 熔点: 334 °C (dec.)(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (calc. based on dry substance, KT); 97%
• 级别: purum
• 杂质: 5-10% water
• 线性分子式: (C6H5O7)2Zn3 · 2H2O

详细说明

Sigma Aldrich - 480762

包装
100, 500 g in glass bottle