methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

• ChemBase编号: 70834
• 分子式: C14H18O3
• 平均质量: 234.29092
• 单一同位素质量: 234.12559444
• SMILES: C(=O)(C(c1ccccc1)(O)C1CCCC1)OC
• Canonical SMILES: COC(=O)C(c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3
• InChIKey: FGMUSNHTKNGVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• 别名: Methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate; METHYL CYCLOPENTYL PHENYL GLYCOLATE; α-Cyclopentyl-α-hydroxy-benzeneacetic Acid Methyl Ester; α-Cyclopentyl-mandelic Acid Methyl Ester; Methyl Cyclopentylphenylglycolate; NSC 93811; Methyl α-Cyclopentylmandelate

登记号

• CAS号: 19833-96-6
• MDL号: MFCD00019295
• PubChem SID: 162036543
• PubChem CID: 89233

理论计算性质

• Acid pKa: 11.5376835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.787402
• LogD (pH = 7.4): 2.7873707
• Log P: 2.7874022
• 摩尔折射率: 64.5816 cm^3
• 极化性: 25.70796 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; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%