2,3-bis(tetradecanoyloxy)propyl hexadecanoate

• ChemBase ID: 131303
• Molecular Formular: C47H90O6
• Molecular Mass: 751.2139
• Monoisotopic Mass: 750.6737406
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C47H90O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3
• InChIKey: AMXRERGJDVUTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(tetradecanoyloxy)propyl hexadecanoate
• IUPAC Traditional name: 2,3-bis(tetradecanoyloxy)propyl hexadecanoate
• Synonyms: 1,2-Ditetradecanoyl-3-hexadecanoyl-rac-glycerol; rac-Glycerol 1,2-dimyristate 3-palmitate; 1,2-Dimyristoyl-3-palmitoyl-rac-glycerol

Database IDs

• CAS Number: 60138-13-8
• MDL Number: MFCD00063573
• Beilstein Number: 1811058
• PubChem SID: 24866204; 24893743; 162225581
• PubChem CID: 3609399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.145872
• LogD (pH = 7.4): 17.145872
• Log P: 17.145872
• Molar Refractivity: 222.8863 cm^3
• Polarizability: 89.60583 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 46
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble50 mg/mL, clear, colorless

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%; ≥99.0% (TLC)
• Suitability: in accordance for fatty acid composition
• Empirical Formula (Hill Notation): C47H90O6