3-(acetyloxy)-5-(1-hydroxyethyl)phenyl acetate

• ChemBase编号: 166746
• 分子式: C12H14O5
• 平均质量: 238.23656
• 单一同位素质量: 238.08412355
• SMILES: c1c(cc(cc1C(C)O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)C(O)C
• InChI: InChI=1S/C12H14O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-7,13H,1-3H3
• InChIKey: YVKHJEUIXBRIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(acetyloxy)-5-(1-hydroxyethyl)phenyl acetate
• IUPAC传统名: 3-(acetyloxy)-5-(1-hydroxyethyl)phenyl acetate
• 别名: 5-(1-Hydroxyethyl)-1,3-benzenediol 1,3-Diacetate; 1-(3,5-Diacetoxyphenyl)-1-ethanol

登记号

• CAS号: 847862-83-3
• PubChem SID: 162260879
• PubChem CID: 11379405

理论计算性质

• Acid pKa: 14.591458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83699304
• LogD (pH = 7.4): 0.836993
• Log P: 0.83699304
• 摩尔折射率: 59.5575 cm^3
• 极化性: 23.537039 Å^3
• 极化表面积: 72.83 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: Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - D307570

Intermediate for the synthesis of Resveratrol