ethyl 3,4-dihydroxybenzoate

• ChemBase编号: 78381
• 分子式: C9H10O4
• 平均质量: 182.1733
• 单一同位素质量: 182.0579088
• SMILES: Oc1c(cc(cc1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
• InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,4-dihydroxybenzoate
• IUPAC传统名: ethyl protocatechuate; ethyl 3,4-dihydroxybenzoate
• 别名: 3,4-二羟基苯甲酸乙酯; 3,4-二羟基苯甲酸乙酯; 原儿茶酸乙酯; Ethyl 3,4-dihydroxybenzoate; Protocatechuic Acid Ethyl Ester; Ethyl Protocatechuate; NSC 619681; NSC 86130; Ethyl 3,4-dihydroxybenzoate; Protocatechuic acid ethyl ester; Ethyl ester of 3,4-dihydroxybenzoic acid; EDHB; Ethyl-3,4-dihydroxybenzoate; Ethyl protocatechuate; 3,4-Dihydroxybenzoic acid ethyl ester; Ethyl 3,4-dihydroxybenzoate

登记号

• CAS号: 3943-89-3
• EC号: 223-529-0
• MDL号: MFCD00002199
• Beilstein号: 2097435
• PubChem SID: 24894472; 162043150
• PubChem CID: 77547
• Chemspider ID: 69954
• 维基百科标题: Ethyl_protocatechuate

理论计算性质

• Acid pKa: 8.561117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7260258
• LogD (pH = 7.4): 1.6976454
• Log P: 1.7264001
• 摩尔折射率: 46.7937 cm^3
• 极化性: 17.847933 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Insoluble in water; soluble in ethanol
• 外观: White or pale brownish yellow, crystalline powder; odourless or has a faint phenol-like odour
• 熔点: 132-134 °C(lit.); 132-135°C; 132-135°C
• 沸点: 357-358°C

安全信息

• 保存注意事项: Irritant
• 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: 否
• 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: 97%; 98%
• 线性分子式: (HO)2C6H3CO2C2H5

详细说明

MP Biomedicals - 05208189

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E24859

包装
5, 25 g in glass bottle

Toronto Research Chemicals - E678500

An antioxidant compound found in Sicilian virgin olive oils and red wines.

参考文献

• Rayman, M., et al.: Lancet, 356, 233 (2000)
• Stadlober, M., et al.: Food Chem., 73, 357 (2000)