2,3-dihydroxypropyl octanoate

• ChemBase编号: 133488
• 分子式: C11H22O4
• 平均质量: 218.28998
• 单一同位素质量: 218.15180918
• SMILES: CCCCCCCC(=O)OCC(CO)O
• Canonical SMILES: CCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
• InChIKey: GHBFNMLVSPCDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxypropyl octanoate
• IUPAC传统名: monoctanoin
• 别名: 1-Capryloyl-rac-glycerol; Monocaprylin; 1-Octanoyl-rac-glycerol; Octanoic Acid 2,3-Dihydroxypropyl Ester; (±)-Glycerol Monoctanoate; 1-Monocaprylin; 1-Monocapryloyl-rac-glycerol; 1-Monooctanoin; 1-Monooctanoylglycerol; 2,3-Dihydroxypropyl Octanoate; Caprylic Acid α-Monoglyceride; DL-1-Monooctanoin; Glyceryl 1-Monooctanoate; Monoctanoin; Octanoic Acid 1-Monoglyceride; α-Monocaprylin; 1-Octanoyl-rac-glycerol

登记号

• CAS号: 502-54-5
• MDL号: MFCD00056652
• PubChem SID: 24896716; 162227765
• PubChem CID: 3033877

理论计算性质

• Acid pKa: 13.619246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5254905
• LogD (pH = 7.4): 1.5254903
• Log P: 1.5254905
• 摩尔折射率: 57.2995 cm^3
• 极化性: 23.024784 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99%

详细说明

Toronto Research Chemicals - O238530

1-Octanoyl-rac-glycerol is a monoacylglyecrol with antibacterial activity. 1-Octanoyl-rac-glycerol showed inhibition of oleic acid uptake by rat intestinal epithelial IEC-6 cells in vitro.

参考文献

• Murota, K. et al.: Biosci. Biotechnol. Biochem., 65, 1441 (2001)
• Wei, B. et al.: Ship. Keji, 9, 163 (2001)