1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate

• ChemBase编号: 179194
• 分子式: C9H12O6
• 平均质量: 216.18798
• 单一同位素质量: 216.0633881
• SMILES: C(=O)(/C=C(/C(=O)OC)\CC(=O)OC)OC
• Canonical SMILES: COC(=O)C/C(=C\C(=O)OC)/C(=O)OC
• InChI: InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
• InChIKey: DZAIBGWGBBQGPZ-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate
• IUPAC传统名: 1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate
• 别名: (1E)-1-Propene-1,2,3-tricarboxylic Acid 1,2,3-Trimethyl Ester; Trimethyl trans-Aconitate; trans-Aconitic Acid Trimethyl Ester; Trimethyl (E)-Aconitate; 1-Propene-1,2,3-tricarboxylic Acid 1,2,3-Trimethyl Ester; Aconitic Acid Trimethyl Ester; NSC 67343; Trimethyl Aconitate

登记号

• CAS号: 4271-99-2; 20820-77-3
• PubChem SID: 164235104
• PubChem CID: 6376716

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3833119
• LogD (pH = 7.4): 0.3833119
• Log P: 0.3833119
• 摩尔折射率: 49.5378 cm^3
• 极化性: 19.545769 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether
• 外观: Colourless Oil; Yellow Oil

详细说明

Toronto Research Chemicals - T795770

Protected Aconitic Acid.

Toronto Research Chemicals - T795765

Protected trans-Aconitic Acid.