1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate

• ChemBase ID: 108663
• Molecular Formular: C51H100O5
• Molecular Mass: 793.3367
• Monoisotopic Mass: 792.7570763
• SMILES: CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3
• InChIKey: PPDBIVVWNXSKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(hexadecyloxy)propan-2-yl hexadecanoate
• Synonyms: CHIMYL DIPALMITATE; 1,2-Dipalmitoyl-3-O-palmityl-rac-glycerol; 1-O-Hexadecyl-2,3-dihexadecanoyl-rac-glycerol; 1-O-Palmityl-2,3-dipalmitoyl-rac-glycerol

Database IDs

• CAS Number: 1116-45-6
• MDL Number: MFCD00048477
• PubChem SID: 162094699; 24895564
• PubChem CID: 247717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.304943
• LogD (pH = 7.4): 19.304943
• Log P: 19.304943
• Molar Refractivity: 241.5357 cm^3
• Polarizability: 96.93734 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 50
• 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%

DETAILS

MP Biomedicals - 05208223

MP Biomedicals Rare Chemical collection