1,3-bis[(2H31)hexadecanoyloxy]propan-2-yl (2H31)hexadecanoate

• ChemBase ID: 134943
• 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[(^2H₃₁)hexadecanoyloxy]propan-2-yl (^2H₃₁)hexadecanoate
• IUPAC Traditional name: 1,3-bis[(^2H₃₁)hexadecanoyloxy]propan-2-yl (^2H₃₁)hexadecanoate
• Synonyms: Glyceryl tri(hexadecanoate-d31); Tri(palmitin-d31); Glyceryl tri(palmitate-d31); 三(棕榈酸甘油酯-d31); 甘油三(十六酸酯-d31); 甘油三(棕榈酸酯-d31)

Database IDs

• MDL Number: MFCD01074303
• PubChem SID: 162229218
• PubChem CID: 71308996

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+93

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 899.04 by atom % calculation
• Empirical Formula (Hill Notation): C51D93H5O6

DETAILS

Sigma Aldrich - 616966

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.

Sigma Aldrich - 660698

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.