3-(hexadecanoyloxy)-2-hydroxypropyl octadecanoate

• ChemBase ID: 130895
• Molecular Formular: C37H72O5
• Molecular Mass: 596.96458
• Monoisotopic Mass: 596.5379754
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3
• InChIKey: BFTGWUUHOMAGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecanoyloxy)-2-hydroxypropyl octadecanoate
• IUPAC Traditional name: 3-(hexadecanoyloxy)-2-hydroxypropyl octadecanoate
• Synonyms: 1-Hexadecanoyl-3-octadecanoyl-rac-glycerol; 1-Palmitoyl-3-stearoyl-rac-glycerol

Database IDs

• CAS Number: 17708-08-6
• MDL Number: MFCD00079234
• PubChem SID: 162225173; 24898427
• PubChem CID: 3578032

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.892231
• LogD (pH = 7.4): 12.892231
• Log P: 12.892231
• Molar Refractivity: 176.9009 cm^3
• Polarizability: 71.0355 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 36
• 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%