1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase编号: 129987
• 分子式: C12H20O7
• 平均质量: 276.283
• 单一同位素质量: 276.12090298
• SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O
• InChI: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
• InChIKey: DOOTYTYQINUNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC传统名: triethyl citrate
• 别名: 柠檬酸乙酯; 柠檬酸三乙酯; Triethyl citrate; Citric acid triethyl ester; Ethyl citrate; E1505; Citric acid ethyl ester; Triethyl citrate

登记号

• CAS号: 77-93-0
• EC号: 201-070-7
• MDL号: MFCD00009201
• Beilstein号: 1801199
• 默克索引号: 142326
• PubChem SID: 24901458; 162224273; 24856620; 24846905
• PubChem CID: 6506
• CHEMBL: 464988
• FEMA编号: 3083
• 维基百科标题: Triethyl_citrate
• 欧洲委员会编号: 11762
• Flavis Number: 9.512
• E编码: E1505

理论计算性质

• Acid pKa: 11.818971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41875172
• LogD (pH = 7.4): 0.41873538
• Log P: 0.18541858
• 摩尔折射率: 64.177 cm^3
• 极化性: 25.936121 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 65 g/L in water
• 外观: Oily liquid
• 熔点: -55 °C; -55°C
• 沸点: 126-127°C/1mm; 127 °C at 1 mmHg; 235 °C at 150 mmHg; 235 °C/150 mmHg(lit.)
• 闪点: 155 °C; 176°C(348°F); 311 °F
• 密度: 1.137; 1.137 g/mL at 25 °C; 1.14 g/mL at 25 °C(lit.)
• 折射率: 1.4420; n20/D 1.442(lit.); n20/D 1.443
• 蒸汽压: 1 mmHg ( 107 °C)
• 蒸汽密度: 9.7 (vs air)
• 感官: plum; sweet; wine-like; wine-like; plum; sweet

安全信息

• RTECS编号: GE8050000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 20
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H332
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (175.300); FDA 21 CFR (175.320); FDA 21 CFR (181.27)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; ≥98.0% (GC); ≥98.0% (HPLC); ≥99%; 99%
• 级别: analytical standard; certified reference material; Halal; Kosher; natural; NI
• 包装: pkg of 1 g
• 有效期: (limited shelf life, expiry date on the label)
• Pharmacopeia Traceability: traceable to USP 1683606
• 线性分子式: HOC(COOC2H5)(CH2COOC2H5)2

详细说明

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Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
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1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

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250 mL in glass bottle

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1 kg in poly bottle
1 sample in glass bottle
5 kg in poly drum

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包装
1 kg in poly bottle
250 g in poly bottle
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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.