1,3-bis(nonanoyloxy)propan-2-yl nonanoate

• ChemBase ID: 112244
• Molecular Formular: C30H56O6
• Molecular Mass: 512.76204
• Monoisotopic Mass: 512.40768951
• SMILES: CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC
• InChI: InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3
• InChIKey: YRIMSXJXBHUHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(nonanoyloxy)propan-2-yl nonanoate
• IUPAC Traditional name: tripelargonin
• Synonyms: GLYCERYL TRINONYLATE; 1,2,3-Tripelargonoylglycerol; Glycerol trinonanoate; Trinonanoin; Tripelargonin; 1,2,3-Trinonanoylglycerol; Glycerol tripelargonate; Glyceryl trinonanoate; 1,2,3-丙三壬酸酯; 甘油三壬酸酯; 三壬酸甘油酯

Database IDs

• CAS Number: 126-53-4
• EC Number: 204-791-5
• MDL Number: MFCD00042912
• Beilstein Number: 1809503
• PubChem SID: 24889646; 162098173
• PubChem CID: 31350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.588205
• LogD (pH = 7.4): 9.588205
• Log P: 9.588205
• Molar Refractivity: 144.6693 cm^3
• Polarizability: 58.275734 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 8-9 °C
• Density: 0.943 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.449

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0%
• Linear Formula: [CH3(CH2)7COOCH2]2CHOCO(CH2)7CH3

DETAILS

MP Biomedicals - 05223124

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 92909

Packaging
5 mL in glass bottle