1,3-bis[(1,2-13C2)hexadecanoyloxy]propan-2-yl (1,2-13C2)hexadecanoate

• ChemBase ID: 135094
• Molecular Formular: C51H98O6
• Molecular Mass: 813.27614903
• Monoisotopic Mass: 812.75646988
• SMILES: CCCCCCCCCCCCCC[13CH2][13C](=O)OCC(CO[13C](=O)[13CH2]CCCCCCCCCCCCCC)O[13C](=O)[13CH2]CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC[13CH2][13C](=O)OC(CO[13C](=O)[13CH2]CCCCCCCCCCCCCC)CO[13C](=O)[13CH2]CCCCCCCCCCCCCC
• 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/i43+1,44+1,45+1,49+1,50+1,51+1
• InChIKey: PVNIQBQSYATKKL-OBPKJVBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1,2-^1^3C₂)hexadecanoyloxy]propan-2-yl (1,2-^1^3C₂)hexadecanoate
• IUPAC Traditional name: 1,3-bis[(1,2-^1^3C₂)hexadecanoyloxy]propan-2-yl (1,2-^1^3C₂)hexadecanoate
• Synonyms: Glyceryl tri(hexadecanoate-1,2-13C2); Glyceryl tri(palmitate-1,2-13C2); 甘油三(十六酸酯-1,2-13C2); 甘油三(棕榈酸酯-1,2-13C2)

Database IDs

• MDL Number: MFCD04118181
• PubChem SID: 162229369
• PubChem CID: 71309082

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+6

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 813.28 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C45H98O6

DETAILS

Sigma Aldrich - 605603

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.