3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

• ChemBase ID: 102421
• Molecular Formular: C35H68O5
• Molecular Mass: 568.91142
• Monoisotopic Mass: 568.50667528
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
• InChIKey: GFAZGHREJPXDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
• IUPAC Traditional name: 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
• Synonyms: 1,3-Dipalmitin; 1,3-Dihexa-decanoyl-rac-glycerol; Glyceryl 1,3-dipalmitate; 1,3-DIPALMITOYLGLYCEROL; 2-hydroxypropane-1,3-diyl dipalmitate; α,γ-Dipalmitin; 1,3-Dihexadecanoylglycerol; 1,3-Dipalmitoyl-glycerol; Glyceryl 1,3-dipalmitate

Database IDs

• CAS Number: 502-52-3
• EC Number: 207-942-3
• MDL Number: MFCD00042877
• Beilstein Number: 1809772
• PubChem SID: 24893503; 162088282
• PubChem CID: 68149

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.003094
• LogD (pH = 7.4): 12.003094
• Log P: 12.003094
• Molar Refractivity: 167.6989 cm^3
• Polarizability: 67.347694 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; ≥99%
• Impurities: ≤1% 1,2-isomer

DETAILS

MP Biomedicals - 02101612

Crystalline
Synthetic
Purity: ~99%