1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

• ChemBase ID: 133507
• Molecular Formular: C70H136O10
• Molecular Mass: 1137.82284
• Monoisotopic Mass: 1137.01335055
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• InChI: InChI=1S/2C35H68O5/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2*33,36H,3-32H2,1-2H3
• InChIKey: UJTQAHPLAOYWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
• IUPAC Traditional name: 1,2-dipalmitoyl-rac-glycerol 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
• Synonyms: Glycerol 1,2(3)-dihexadecanoate; Dipalmitin

Database IDs

• CAS Number: 26657-95-4
• EC Number: 247-886-7
• MDL Number: MFCD00216843
• PubChem SID: 162227784
• PubChem CID: 71308681

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• 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: 68
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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: ≥99.0%

DETAILS

Sigma Aldrich - D2636

Other Notes
Approx. 50% 1,2- and 50% 1,3-isomer.