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

• ChemBase编号: 97583
• 分子式: C8H11F3O3
• 平均质量: 212.1663496
• 单一同位素质量: 212.06602887
• SMILES: O(C)C(=O)C(C(F)(F)F)(O)CC(=C)C
• Canonical SMILES: COC(=O)C(C(F)(F)F)(CC(=C)C)O
• InChI: InChI=1S/C8H11F3O3/c1-5(2)4-7(13,6(12)14-3)8(9,10)11/h13H,1,4H2,2-3H3
• InChIKey: HMDKXEVTOYZRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• IUPAC传统名: methyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• 别名: 2-(Methoxycarbonyl)-4-methyl-1,1,1-trifluoropent-4-en-2-ol; Methyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate 98%

登记号

• CAS号: 117015-42-6
• MDL号: MFCD08458103
• PubChem SID: 162084182
• PubChem CID: 13928028

理论计算性质

• Acid pKa: 8.908873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6114138
• LogD (pH = 7.4): 1.5983449
• Log P: 1.611583
• 摩尔折射率: 42.4748 cm^3
• 极化性: 16.213554 Å^3
• 极化表面积: 46.53 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

• 闪点: >110°C
• 折射率: 1.391

安全信息

• 保存注意事项: Harmful/Irritant