1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate

• ChemBase ID: 133280
• Molecular Formular: C48H92O6
• Molecular Mass: 765.24048
• Monoisotopic Mass: 764.68939066
• SMILES: CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3
• InChIKey: CLJLWABDLPQTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate
• IUPAC Traditional name: 1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate
• Synonyms: 1,2,3-Tripentadecanoylglycerol; Tripentadecanoin

Database IDs

• CAS Number: 7370-46-9
• MDL Number: MFCD00056202
• PubChem SID: 24900202; 162227557
• PubChem CID: 4290702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.59044
• LogD (pH = 7.4): 17.59044
• Log P: 17.59044
• Molar Refractivity: 227.4873 cm^3
• Polarizability: 91.45015 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 47
• 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%