4-(2-hydroxyethyl)benzene-1,2-diol

• ChemBase编号: 79551
• 分子式: C8H10O3
• 平均质量: 154.1632
• 单一同位素质量: 154.06299418
• SMILES: OCCc1cc(c(cc1)O)O
• Canonical SMILES: OCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
• InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxyethyl)benzene-1,2-diol
• IUPAC传统名: hydroxytyrosol
• 别名: 4-(2-Hydroxyethyl)benzene-1,2-diol; 3,4-Dihydroxyphenethyl alcohol; 4-(2-Hydroxyethyl)benzene-1,2-diol; 2-(3,4-Dihydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)-1,2-benzenediol; 2-(3,4-Dihydroxyphenyl)ethyl Alcohol; Homoprotocatechuyl Alcohol; β-(3,4-Dihydroxyphenyl)ethanol; 3,4-DHPEA; Hydroxy Tyrosol (>85%); 2-(3,4-Dihydroxyphenyl)ethanol; 3,4-Dihydroxyphenethyl alcohol; DOPET; 3-Hydroxytyrosol; 3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol (DOPET); Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol (DHPE); 3,4-dihydroxyphenolethanol (3,4-DHPEA); Hydroxytyrosol

登记号

• CAS号: 10597-60-1
• MDL号: MFCD01320529
• Beilstein号: 2208118
• PubChem SID: 162044314
• PubChem CID: 82755
• CHEMBL: 485747
• Chemspider ID: 74680
• 维基百科标题: Hydroxytyrosol

理论计算性质

• Acid pKa: 9.448236
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.887378
• LogD (pH = 7.4): 0.8835822
• Log P: 0.8874266
• 摩尔折射率: 41.5907 cm^3
• 极化性: 15.7788725 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 5 g/100 ml (25 °C) in water; DMSO; Methanol
• 外观: Brown Oil; Clear, colorless liquid; Oil
• 闪点: 15 °C

安全信息

• 保存条件: Refrigerator
• 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
• 安全公开号: 26
• 主要危害: Irritant, flammable
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC); 95+%
• Empirical Formula (Hill Notation): C8H10O3

详细说明

Sigma Aldrich - H4291

Biochem/physiol Actions
Metabolite of oleuropein. Antioxidant. Inhibits the rate of cancer cell proliferation and induces cancer cell apoptosis.1

Toronto Research Chemicals - H977000

Tyrosol (T947800) metabolite.

参考文献

• Perez-Trujillo, M., et al.: J. Agric. Food Chem., 58, 9129 (2010)
• Gregus, P., et al.: J. Pharm. Biomed. Anal., 53, 674 (2010)
• Garcia-Villalba, R., et al.: Anal. Bioanal. Chem., 398, 463 (2010)