2-(4-hydroxyphenyl)ethyl acetate

• ChemBase编号: 159004
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: c1c(ccc(c1)CCOC(=O)C)O
• Canonical SMILES: CC(=O)OCCc1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
• InChIKey: LDLOCPJLLDCCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)ethyl acetate
• IUPAC传统名: 2-(4-hydroxyphenyl)ethyl acetate
• 别名: 4-Hydroxy-benzeneethanol 1-Acetate; Acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester; 2-(p-Hydroxyphenyl)ethyl Acetate; 4-Hydroxyphenethyl Acetate; 4-(2-Acetoxy-ethyl)phenol

登记号

• CAS号: 58556-55-1
• PubChem SID: 162253139
• PubChem CID: 637753

理论计算性质

• Acid pKa: 9.503741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6320746
• LogD (pH = 7.4): 1.6287304
• Log P: 1.6321174
• 摩尔折射率: 48.7613 cm^3
• 极化性: 19.06637 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether; Ethyl Acetate; Methanol
• 外观: Off-White Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A165595

Tyrosol derivative

参考文献

• Krichene, D., et al.: J. Food Biochem., 31, 179 (2007)
• Mateos, R., et al.: J. Agric. Food Chem., 56, 10960 (2007)