1,2,3-triethyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

• ChemBase编号: 109740
• 分子式: C14H22O8
• 平均质量: 318.31968
• 单一同位素质量: 318.13146766
• SMILES: CCOC(=O)CC(CC(=O)OCC)(OC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
• InChIKey: WEAPVABOECTMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3-triethyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
• IUPAC传统名: acetyl triethyl citrate
• 别名: 柠檬酸乙酰基三乙酯; 2-乙酰柠檬酸三乙酯; ACETYL TRIETHYL CITRATE; Acetyl triethyl citrate; Triethyl 2-acetylcitrate

登记号

• CAS号: 77-89-4
• EC号: 201-066-5
• MDL号: MFCD00049378
• Beilstein号: 1804947
• PubChem SID: 162088939; 24864221
• PubChem CID: 6504

理论计算性质

• Acid pKa: 16.185059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85987735
• LogD (pH = 7.4): 0.85987735
• Log P: 0.626544
• 摩尔折射率: 73.3285 cm^3
• 极化性: 29.793436 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 228-229 °C/100 mmHg(lit.)
• 闪点: 113 °C; 235 °F; 235.4 °F
• 密度: 1.136 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.439; n20/D 1.439(lit.)

安全信息

• RTECS编号: GE8225000
• 德国WGK号: 1

产品相关信息

• 纯度: ≥99.0% (GC); 99%
• 级别: certified reference material; purum
• 包装: pkg of 1 g
• 简要说明: non-ionic
• 杂质: ≤0.25% water
• Pharmacopeia Traceability: traceable to USP 1009923
• 线性分子式: CH3COOC(COOCH2CH3)(CH2COOCH2CH3)2

详细说明

Sigma Aldrich - 388351

包装
500 mL in glass bottle

Sigma Aldrich - PHR1157

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.