1,3-bis(decanoyloxy)propan-2-yl decanoate

• ChemBase编号: 102908
• 分子式: C33H62O6
• 平均质量: 554.84178
• 单一同位素质量: 554.4546397
• SMILES: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
• InChI: InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
• InChIKey: LADGBHLMCUINGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(decanoyloxy)propan-2-yl decanoate
• IUPAC传统名: tricaprin
• 别名: 甘油三癸酸酯; 1,2,3-Tricaprinoylglycerol; 1,2,3-Tridecanoylglycerol; Glycerol tricaprate; Glycerol tris(decanoate); Tridecanoin; Glyceryl tridecanoate; TRICAPRIN; Glyceryl tridecanoate; Tricaprin

登记号

• CAS号: 621-71-6
• EC号: 210-702-0
• MDL号: MFCD00036239
• Beilstein号: 1717683
• PubChem SID: 162089085; 24889431; 24900458
• PubChem CID: 69310

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.921911
• LogD (pH = 7.4): 10.921911
• Log P: 10.921911
• 摩尔折射率: 158.4723 cm^3
• 极化性: 63.800106 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 31-32 °C

安全信息

• 保存条件: 0°C
• RTECS编号: HE0100000
• 德国WGK号: nwg
• 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%; ≥99% (GC); ≥99.0% (GC)
• 级别: puriss.
• 线性分子式: [CH3(CH2)8COOCH2]2CHOCO(CH2)8CH3

详细说明

MP Biomedicals - 02105297

Purity: ~99%

Sigma Aldrich - T7517

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T7517.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.