1,3-bis[(2H15)octanoyloxy]propan-2-yl (2H15)octanoate

• ChemBase编号: 135026
• 分子式: C27H50O6
• 平均质量: 470.6823
• 单一同位素质量: 470.36073932
• SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
• InChI: InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
• InChIKey: VLPFTAMPNXLGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis[(^2H₁₅)octanoyloxy]propan-2-yl (^2H₁₅)octanoate
• IUPAC传统名: 1,3-bis[(^2H₁₅)octanoyloxy]propan-2-yl (^2H₁₅)octanoate
• 别名: 三辛酸甘油酯-d45 (三辛基-d45); 甘油三(辛酸酯-d15); Trioctanoin-d45 (tri-octyl-d45); Glyceryl tri(octanoate-d15)

登记号

• MDL号: MFCD01074307
• PubChem SID: 162229301
• PubChem CID: 71309038

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.254499
• LogD (pH = 7.4): 8.254499
• Log P: 8.254499
• 摩尔折射率: 130.8663 cm^3
• 极化性: 52.75445 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+45

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 515.06 by atom % calculation
• Empirical Formula (Hill Notation): C27D45H5O6

详细说明

Sigma Aldrich - 617121

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.