1,3-bis[(16,16,16-2H3)hexadecanoyloxy]propan-2-yl (16,16,16-2H3)hexadecanoate

• ChemBase ID: 134942
• Molecular Formular: C51H98O6
• Molecular Mass: 807.32022
• Monoisotopic Mass: 806.73634086
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
• InChIKey: PVNIQBQSYATKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(16,16,16-^2H₃)hexadecanoyloxy]propan-2-yl (16,16,16-^2H₃)hexadecanoate
• IUPAC Traditional name: 1,3-bis[(16,16,16-^2H₃)hexadecanoyloxy]propan-2-yl (16,16,16-^2H₃)hexadecanoate
• Synonyms: Glyceryl tri(hexadecanoate-16,16,16-d3); Tripalmitin-d9 (trimethyl-d9); Glyceryl tri(palmitate-16,16,16-d3); 三棕榈酸甘油酯-d9 (三甲基-d9); 甘油三(十六酸酯-16,16,16-d3); 甘油三(棕榈酸酯-16,16,16-d3)

Database IDs

• MDL Number: MFCD01075454
• PubChem SID: 162229217
• PubChem CID: 71308995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 18.924149
• LogD (pH = 7.4): 18.924149
• Log P: 18.924149
• Molar Refractivity: 241.2903 cm^3
• Polarizability: 96.9837 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)
• Mass Shift: M+9

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 816.37 by atom % calculation
• Empirical Formula (Hill Notation): C51D9H89O6

DETAILS

Sigma Aldrich - 615471

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.