1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate

• ChemBase ID: 133029
• Molecular Formular: C54H104O6
• Molecular Mass: 849.39996
• Monoisotopic Mass: 848.78329105
• SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
• InChIKey: FBFWDBGUSMGXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
• IUPAC Traditional name: 1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
• Synonyms: 1,2,3-Triheptadecanoylglycerol; Triheptadecanoin; Glyceryl triheptadecanoate

Database IDs

• CAS Number: 2438-40-6
• MDL Number: MFCD00053740
• Beilstein Number: 1811256
• PubChem SID: 24900019; 162227306
• PubChem CID: 3625612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.257854
• LogD (pH = 7.4): 20.257854
• Log P: 20.257854
• Molar Refractivity: 255.0933 cm^3
• Polarizability: 102.51802 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 53
• 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%