1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

• ChemBase ID: 155184
• Molecular Formular: C60H116O6
• Molecular Mass: 933.55944
• Monoisotopic Mass: 932.87719143
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
• InChIKey: IZTDYXKTXNJHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate
• IUPAC Traditional name: 1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate
• Synonyms: Trinonadecanoin; Glyceryl trinonadecanoate

Database IDs

• CAS Number: 26536-13-0
• MDL Number: MFCD00056228
• PubChem SID: 162249322; 24900060
• PubChem CID: 4670742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 22.925266
• LogD (pH = 7.4): 22.925266
• Log P: 22.925266
• Molar Refractivity: 282.6993 cm^3
• Polarizability: 113.588524 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 59
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C60H116O6