3-(octadecanoyloxy)-2-[(1-13C)octanoyloxy]propyl octadecanoate

• ChemBase编号: 134643
• 分子式: C47H90O6
• 平均质量: 752.20655484
• 单一同位素质量: 751.67709544
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O[13C](=O)CCCCCCC
• Canonical SMILES: CCCCCCC[13C](=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-36-39-45(48)51-42-44(53-47(50)41-38-33-12-9-6-3)43-52-46(49)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/i47+1
• InChIKey: ROSIALNPQYBSCH-RBMVYKJLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(octadecanoyloxy)-2-[(1-^1^3C)octanoyloxy]propyl octadecanoate
• IUPAC传统名: 3-(octadecanoyloxy)-2-[(1-^1^3C)octanoyloxy]propyl octadecanoate
• 别名: 1,3-二(十八酸酯)-2-辛酸甘油酯-1-13C; 13C Labeled glyceryl 1,3-dioctadecanoate-2-octanoate; Glyceryl 1,3-dioctadecanoate-2-octanoate-1-13C

登记号

• MDL号: MFCD01311742
• PubChem SID: 24881918; 162228919
• PubChem CID: 129341

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 17.145872
• LogD (pH = 7.4): 17.145872
• Log P: 17.145872
• 摩尔折射率: 222.8863 cm^3
• 极化性: 89.60583 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 46
• 里宾斯基五规则: false

分子性质

理化性质

• 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

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 752.21 by atom % calculation
• Empirical Formula (Hill Notation): 13CC46H90O6

详细说明

Sigma Aldrich - 605794

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.