ethyl 2-(2,6-dimethylphenoxy)acetate

• ChemBase编号: 168521
• 分子式: C12H16O3
• 平均质量: 208.25364
• 单一同位素质量: 208.10994437
• SMILES: c1cc(c(c(c1)C)OCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)COc1c(C)cccc1C
• InChI: InChI=1S/C12H16O3/c1-4-14-11(13)8-15-12-9(2)6-5-7-10(12)3/h5-7H,4,8H2,1-3H3
• InChIKey: QXQQEZSRMZQLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2,6-dimethylphenoxy)acetate
• IUPAC传统名: ethyl 2-(2,6-dimethylphenoxy)acetate
• 别名: 2-(2,6-Dimethylphenoxy)acetic Acid Ethyl Ester; (2,6-Xylyloxy)acetic Acid Ethyl Ester; NSC 11352; Ethyl 2,6-Dimethylphenoxyacetate

登记号

• CAS号: 6279-47-6
• PubChem SID: 162262653
• PubChem CID: 223596

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8231027
• LogD (pH = 7.4): 2.8231027
• Log P: 2.8231027
• 摩尔折射率: 58.2059 cm^3
• 极化性: 22.666117 Å^3
• 极化表面积: 35.53 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; Dichloromethane
• 外观: Slightly-Yellowish Oil