1,3-dihydroxypropan-2-yl hexadecanoate

• ChemBase ID: 176193
• Molecular Formular: C19H38O4
• Molecular Mass: 330.50262
• Monoisotopic Mass: 330.2770097
• SMILES: C(CO)(OC(=O)CCCCCCCCCCCCCCC)CO
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)CO
• InChI: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3
• InChIKey: BBNYCLAREVXOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxypropan-2-yl hexadecanoate
• IUPAC Traditional name: 1,3-dihydroxypropan-2-yl hexadecanoate
• Synonyms: Hexadecanoic Acid 2-Hydroxy-1-(hydroxymethyl)ethyl Ester; 2-Hexadecanoyl Glycerol; 2-Monohexadecanoylglycerol; 2-Monopalmitin; 2-Monopalmitoyl-sn-glycerol; 2-Monopalmitoylglycerol; 2-Palmitoylglycerol; Glycerol-β-palmitate; Palmitic Acid β-monoglyceride; β-Monopalmitin; 2-Palmitoyl-rac-glycerol

Database IDs

• CAS Number: 23470-00-0
• PubChem SID: 164232103
• PubChem CID: 123409

CALCULATED PROPERTIES

• Acid pKa: 14.278373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.08204
• LogD (pH = 7.4): 5.08204
• Log P: 5.08204
• Molar Refractivity: 94.1075 cm^3
• Polarizability: 37.725845 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 68-70°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P157270

A biomarker of metabolic responses to hepatotoxicants and carcinogens.

REFERENCES

• Broadhurst, D., et al.: Metabolomics, 2, 171 (2006)
• Shi, J., et al.: Nat. Biotechnol., 25, 930 (2006)