ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate

• ChemBase编号: 157183
• 分子式: C11H14O5
• 平均质量: 226.22586
• 单一同位素质量: 226.08412355
• SMILES: CCOC(=O)C(c1ccc(c(c1)O)OC)O
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)O)OC)O
• InChI: InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6,10,12-13H,3H2,1-2H3
• InChIKey: TVPGKWGQPSIRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate
• IUPAC传统名: ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate
• 别名: (3-羟基-4-甲氧基-苯基)-羟基乙酸乙酯; 3-羟基-4-甲氧基-扁桃酸乙酯; 3-Hydroxy-4-methoxy-mandelic acid-ethyl ester; Isovanilmandelic acid-ethyl ester; Ethyl hydroxy-(3-hydroxy-4-methoxy-phenyl)-acetate; Ethyl 3-hydroxy-4-methoxy-mandelate; α,3-Dihydroxy-4-methoxy-benzeneacetic Acid Ethyl Ester; 3-Hydroxy-4-methoxy-mandelic Acid Ethyl Ester

登记号

• CAS号: 91971-78-7
• MDL号: MFCD09752030
• Beilstein号: 3137338
• PubChem SID: 162251320; 24887372
• PubChem CID: 12569542

理论计算性质

• Acid pKa: 9.760599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9372774
• LogD (pH = 7.4): 0.9354247
• Log P: 0.93730104
• 摩尔折射率: 56.6656 cm^3
• 极化性: 22.26048 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 124-130 °C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0%
• Empirical Formula (Hill Notation): C11H14O5

详细说明

Sigma Aldrich - 78814

包装
1, 5 g in glass bottle

Toronto Research Chemicals - H947920

Amebicide.