1,3-bis[(1-13C)hexadecanoyloxy]propan-2-yl (1-13C)hexadecanoate

• ChemBase编号: 135631
• 分子式: C51H98O6
• 平均质量: 810.29818451
• 单一同位素质量: 809.74640537
• SMILES: CCCCCCCCCCCCCCC[13C](=O)OCC(CO[13C](=O)CCCCCCCCCCCCCCC)O[13C](=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC[13C](=O)OC(CO[13C](=O)CCCCCCCCCCCCCCC)CO[13C](=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/i49+1,50+1,51+1
• InChIKey: PVNIQBQSYATKKL-SRWOPVBSSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis[(1-^1^3C)hexadecanoyloxy]propan-2-yl (1-^1^3C)hexadecanoate
• IUPAC传统名: 1,3-bis[(1-^1^3C)hexadecanoyloxy]propan-2-yl (1-^1^3C)hexadecanoate
• 别名: 1,2,3-丙三醇三(十六酸酯-1-13C); 三棕榈酸甘油酯(羧基-13C3); 甘油三(十六酸酯-1-13C); 三棕榈酸甘油酯-1,1,1-13C3; 1,2,3-Propantriol-tris-(hexadecanoat-1-13C); Tripalmitin-carboxyls-13C3; 1,2,3-propanetriol tris(hexadecanoate-1-13C); Glyceryl tri(hexadecanoate-1-13C); Glyceryl tri(palmitate-1-13C)

登记号

• CAS号: 168294-57-3
• MDL号: MFCD00083976
• PubChem SID: 162229904; 24866672
• PubChem CID: 16212768

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 18.924149
• LogD (pH = 7.4): 18.924149
• Log P: 18.924149
• 摩尔折射率: 241.2903 cm^3
• 极化性: 96.9837 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 50
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 64-66 °C(lit.)
• 质量偏移: M+3

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 99 atom % 13C
• 适用性: S & P tested
• Mol. Weight: mol wt 810.30 by atom % calculation
• 线性分子式: [CH3(CH2)1413CO2CH2]2CHO213C(CH2)14CH3

详细说明

Sigma Aldrich - 680842

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 425907

包装
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.