2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

• ChemBase编号: 105932
• 分子式: C39H72O5
• 平均质量: 620.98598
• 单一同位素质量: 620.5379754
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O
• InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3
• InChIKey: DRAWQKGUORNASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate; 2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate
• IUPAC传统名: 2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate; 2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate
• 别名: 1,3-Di(trans-9-octadecenoyl)glycerol; 1,3-Dielaidin; 1,3-Di-([cis]-9-octadecenoyl)-rac-glycerol; 1,3-DIOLEIN; Glycerol-1,2-and-1,3-dioleate; DIOLEIN; 1,3-Di(cis-9-octadecenoyl)glycerol; 1,3-Diolein

登记号

• CAS号: 98168-52-6; 2465-32-9; 25637-84-7
• EC号: 247-144-2; 219-569-3
• MDL号: MFCD00042913; MFCD00070001
• PubChem SID: 162092625; 24894209; 24893770
• PubChem CID: 5316908

理论计算性质

• Acid pKa: 13.631222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 13.057525
• LogD (pH = 7.4): 13.057525
• Log P: 13.057525
• 摩尔折射率: 188.3361 cm^3
• 极化性: 74.24763 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 36
• 里宾斯基五规则: false

分子性质

理化性质

• 密度: 0.921 g/ml

安全信息

• 保存条件: 0°C; -20°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ~99%; ≥98% (GC); ≥99% (GC)
• 杂质: 1,2-isomer, essentially free
• Empirical Formula (Hill Notation): C39H72O5

详细说明

MP Biomedicals - 02195151

Purity: ~99%
Mixed Isomers
Approx. 85% 1,3-isomer and 15% 1,2-isomer. Free of oleic acid.

MP Biomedicals - 02195152

Purity: ~99%
Substantially free of 1,2-isomer.

Sigma Aldrich - D3627

包装
Sealed ampule.