1,2,3-tributyl 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase编号: 112239
• 分子式: C18H32O7
• 平均质量: 360.44248
• 单一同位素质量: 360.21480336
• SMILES: CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)C(CC(=O)OCCCC)(CC(=O)OCCCC)O
• InChI: InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
• InChIKey: ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3-tributyl 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC传统名: butyl citrate
• 别名: 柠檬酸三正丁基酯; 柠檬酸三丁酯; TRI-n-BUTYL CITRATE; Citric acid tri-n-butyl ester; Tri-n-butyl citrate; Tributyl citrate; Tributyl citrate

登记号

• CAS号: 77-94-1
• EC号: 201-071-2
• MDL号: MFCD00027217
• Beilstein号: 1806072
• 默克索引号: 141564
• PubChem SID: 162097222; 24856617
• PubChem CID: 6507

理论计算性质

• Acid pKa: 11.81889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.320025
• LogD (pH = 7.4): 3.3200085
• Log P: 3.0866919
• 摩尔折射率: 91.552 cm^3
• 极化性: 36.879593 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -20°C; -20°C
• 沸点: 185°C; 325°C
• 闪点: 157°C(315°F)
• 密度: 1.040; 1.043 g/mL at 20 °C(lit.)
• 折射率: 1.4440; n20/D 1.445

安全信息

• RTECS编号: TZ8608000
• 德国WGK号: 1
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0%; 99%
• 级别: certified reference material
• 包装: pkg of 1 g
• Pharmacopeia Traceability: traceable to USP 1680608
• Empirical Formula (Hill Notation): C18H32O7

详细说明

MP Biomedicals - 05223100

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 27497

包装
100 mL in glass bottle

Sigma Aldrich - PHR1154

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.