1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

• ChemBase编号: 131588
• 分子式: C57H104O6
• 平均质量: 885.43206
• 单一同位素质量: 884.78329105
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
• InChIKey: PHYFQTYBJUILEZ-IUPFWZBJSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
• IUPAC传统名: triolein
• 别名: 甘油三油酸酯; Glyceryl trioleate; (9Z)9-Octadecenoic acid 1,2,3-propanetriyl ester; 1,2,3-Tri(cis-9-octadecenoyl)glycerol; Glycerol trioleate; Glycerol triolein; Oleic acid triglyceride; Oleic triglyceride; TG(18:1(9Z)/18:1(9Z)/18:1(9Z)); Triolein

登记号

• CAS号: 122-32-7
• EC号: 204-534-7
• MDL号: MFCD00137563
• Beilstein号: 1718692
• PubChem SID: 162225866; 24900471; 24900417
• PubChem CID: 5497163

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 20.505795
• LogD (pH = 7.4): 20.505795
• Log P: 20.505795
• 摩尔折射率: 272.2461 cm^3
• 极化性: 107.34218 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 53
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 235-240 °C/18 mmHg(lit.)
• 闪点: 330 °C; 626 °F
• 密度: 0.91 g/mL(lit.)

安全信息

• RTECS编号: RG1936500
• 德国WGK号: -; nwg
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ~65%; ≥99%

详细说明

Sigma Aldrich - T7140

包装
Sealed ampule.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T7140.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - T9275

包装
Sealed ampule.

Sigma Aldrich - T7752

包装
1 L in glass bottle
100 mL in glass bottle