ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate

• ChemBase编号: 98288
• 分子式: C9H13F3O3
• 平均质量: 226.1929296
• 单一同位素质量: 226.08167894
• SMILES: O=C(C(C(F)(F)F)(O)CC(=C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(CC(=C)C)O
• InChI: InChI=1S/C9H13F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h14H,2,4-5H2,1,3H3
• InChIKey: OUJRZMYAWPFRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• IUPAC传统名: ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• 别名: 2-(Ethoxycarbonyl)-4-methyl-1,1,1-trifluoropent-4-en-2-ol; Ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate 97%

登记号

• CAS号: 217195-91-0
• MDL号: MFCD08532486
• PubChem SID: 162084734
• PubChem CID: 17935595

理论计算性质

• Acid pKa: 8.907754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9682214
• LogD (pH = 7.4): 1.9551193
• Log P: 1.9683911
• 摩尔折射率: 47.2234 cm^3
• 极化性: 17.991035 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 46°C/2.3mm
• 闪点: >110°C
• 密度: 1.194

安全信息

• 保存注意事项: Harmful/Irritant