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

• ChemBase编号: 135053
• 分子式: C47H90O6
• 平均质量: 752.20655484
• 单一同位素质量: 751.67709544
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO[13C](=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO[13C](=O)CCCCCCC
• InChI: InChI=1S/C47H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-12-9-6-3)53-47(50)41-38-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/i45+1
• InChIKey: UOLYQWJYDWFXFZ-LCSWIJNDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(octadecanoyloxy)-3-[(1-^1^3C)octanoyloxy]propan-2-yl octadecanoate
• IUPAC传统名: 1-(octadecanoyloxy)-3-[(1-^1^3C)octanoyloxy]propan-2-yl octadecanoate
• 别名: 1,2-二(十八酸酯)-3-辛酸甘油酯-1-13C; 1,2-二硬脂酰-3-辛酰-1-13C-rac-甘油; 1,2-二硬脂酸酯-3-辛酸甘油酯-1-13C; 1,2-Distearoyl-3-octanoyl-1-13C-rac-glycerol; Glyceryl 1,2-dioctadecanoate-3-octanoate-1-13C; Glyceryl 1,2-distearate-3-octanoate-1-13C

登记号

• MDL号: MFCD04118131
• PubChem SID: 162229328
• PubChem CID: 71309052

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+1

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 - 572535

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.