2,3-bis(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

• ChemBase ID: 131326
• Molecular Formular: C49H92O6
• Molecular Mass: 777.25118
• Monoisotopic Mass: 776.68939066
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h23-24,46H,4-22,25-45H2,1-3H3/b24-23+
• InChIKey: RSDIQTNCDWUNDP-WCWDXBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(tetradecanoyloxy)propyl (9E)-octadec-9-enoate; 2,3-bis(tetradecanoyloxy)propyl octadec-9-enoate
• IUPAC Traditional name: 2,3-bis(tetradecanoyloxy)propyl (9E)-octadec-9-enoate; 2,3-bis(tetradecanoyloxy)propyl octadec-9-enoate
• Synonyms: 1,2-Ditetradecanoyl-3-(cis-9-octadecenoyl)-rac-glycerol; rac-Glycerol 1,2-dimyristate 3-oleate; rac-1,2-Dimyristoyl-3-oleoylglycerol

Database IDs

• CAS Number: 74160-01-3
• MDL Number: MFCD00063572
• Beilstein Number: 3791690
• PubChem SID: 24893729; 24866202; 162225604
• PubChem CID: 6278808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.673088
• LogD (pH = 7.4): 17.673088
• Log P: 17.673088
• Molar Refractivity: 233.2049 cm^3
• Polarizability: 93.05652 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 47
• 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): C49H92O6

DETAILS

Sigma Aldrich - D3157

包装
Sealed ampule