(2E)-2-methyl(4,4,4-2H3)but-2-enoic acid

• ChemBase编号: 178644
• 分子式: C5H8O2
• 平均质量: 100.11582
• 单一同位素质量: 100.0524295
• SMILES: C(=C\C)(\C)/C(=O)O
• Canonical SMILES: C/C(=C\C)/C(=O)O
• InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
• InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-methyl(4,4,4-^2H₃)but-2-enoic acid
• IUPAC传统名: (2E)-2-methyl(4,4,4-^2H₃)but-2-enoic acid
• 别名: (2E)-2-Methyl-2-butenoic Acid; (E)-2-Methylcrotonic Acid; (E)-2,3-Dimethylacrylic Acid; (E)-2-Methyl-2-butenoic acid; (E)-α-Methylcrotonic acid; Cevadic Acid; NSC 44235; NSC 8999; Tiglinic Acid; trans-2,3-Dimethylacrylic Acid; trans-2-Methyl-2-butenoic Acid; trans-2-Methylcrotonic Acid; trans-α,β-Dimethylacrylic Acid; Tiglic Acid-d3

登记号

• CAS号: 19146-57-7
• PubChem SID: 164234554
• PubChem CID: 45040533

理论计算性质

• Acid pKa: 4.9713354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67428637
• LogD (pH = 7.4): -1.0820109
• Log P: 1.3151327
• 摩尔折射率: 27.322 cm^3
• 极化性: 10.226851 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White to Yellow Solid
• 熔点: 58-61°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T440052

Labelled Tiglic acid (T440050). Tiglic acid is the stable isomer of angelic acid. Tiglic acid was found as glyceride in croton oil, as butyl ester in the oil of the Roman camomile, and as geranyl tiglate in oil of geranium. Tiglic acid is formed during th

参考文献

• Bueding, et al.: J. Biol. Chem., 202, 505 (1953)