2,3-dihydroxypropyl hexadecanoate

• ChemBase编号: 105957
• 分子式: C19H38O4
• 平均质量: 330.50262
• 单一同位素质量: 330.2770097
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)CO
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
• InChIKey: QHZLMUACJMDIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxypropyl hexadecanoate
• IUPAC传统名: 2,3-dihydroxypropyl hexadecanoate
• 别名: Monopalmitin; 1-MONOPALMITOYL-rac-GLYCEROL; α-Monopalmitin; 1-Monohexadecanoyl-rac-glycerol; rac-1-Palmitoylglycerol; rac-Glycerol 1-palmitate; DL-α-Palmitin; Hexadecanoic Acid 2,3-Dihydroxypropyl Ester; (+/-)-1-Hexadecanoylglycerol; (+/-)-1-Monopalmitin; (+/-)-1-O-Hexadecanoylglycerol; 1-Glycerol Hexadecanoate; 1-Monohexadecanoylglycerol; 1-Monopalmitin; 1-Monopalmitoyl-rac-glycerol; 1-O-Palmitoyl-DL-glycerol; DL-1-Monopalmitin; Dimodan PA 90; Glyceryl Palmitate; 1-Palmitoyl-rac-glycerol

登记号

• CAS号: 19670-51-0; 542-44-9
• EC号: 243-218-3; 208-812-9
• MDL号: MFCD00042734
• Beilstein号: 1728235
• PubChem SID: 24886960; 162087649; 24896678
• PubChem CID: 14900

理论计算性质

• Acid pKa: 13.619246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.08204
• LogD (pH = 7.4): 5.08204
• Log P: 5.08204
• 摩尔折射率: 94.1075 cm^3
• 极化性: 37.725845 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Methanol
• 外观: White Solid
• 熔点: 65-68°C; 74-76 °C

安全信息

• 保存条件: 0°C; -20°C Freezer
• 德国WGK号: 1
• 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%; ≥98.0% (after transesterification, GC); ≥99%
• 线性分子式: HOCH2CH(OH)CH2OCO(CH2)14CH3

详细说明

MP Biomedicals - 02195333

Crystalline
Purity: ~99%
Monoglyceride Lipid

Toronto Research Chemicals - P157250

A biomarker of metabolic responses to hepatotoxicants and carcinogens.

参考文献

• Broadhurst, D., et al.: Metabolomics, 2, 171 (2006)
• Shi, J., et al.: Nat. Biotechnol., 25, 930 (2006)