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

• ChemBase ID: 103216
• Molecular Formular: C35H68O5
• Molecular Mass: 568.91142
• Monoisotopic Mass: 568.50667528
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO
• InChI: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
• InChIKey: JEJLGIQLPYYGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate
• IUPAC Traditional name: 1,2-dipalmitoyl-rac-glycerol
• Synonyms: (±)-1,2-Dipalmitin; rac-Glycerol 1,2-dipalmitate; DG(16:0/16:0/0:0)[rac]; Hexadecanoic acid 1,1′-[1-(hydroxymethyl)-1,2-ethanediyl] ester; 1,2-Dipalmitoyl-rac-glycerol; 1,2-Dihexadecanoyl-sn-glycerol; 1,2-Dipalmitin; (S)Glycerol-1,2-dipalmitate; 1,2-DIPALMITOYL-sn-GLYCEROL; 1,2-Dihexadecanoyl-rac-glycerol; DL-1,2-Dipalmitin; 1,2-DIPALMITOYL-rac-GLYCEROL

Database IDs

• CAS Number: 30334-71-5; 40290-32-2
• EC Number: 250-131-4; 254-870-3
• MDL Number: MFCD00042874
• Beilstein Number: 1809777
• PubChem SID: 162090637; 24866640; 24893636
• PubChem CID: 99931

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: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 64-66 °C; 64-66°C

Safety Information

• Storage Condition: 0°C; 2-8°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%; ≥99.0% (after transesterification, GC)
• Empirical Formula (Hill Notation): C35H68O5

DETAILS

MP Biomedicals - 02195153

Crystalline

MP Biomedicals - 02150968

Crystalline
Purity: ~99%.