1,3-bis(hexadecanoyloxy)(2-13C)propan-2-yl hexadecanoate

• ChemBase ID: 138242
• Molecular Formular: C51H98O6
• Molecular Mass: 808.31287484
• Monoisotopic Mass: 807.73969569
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[13CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[13CH](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/i48+1
• InChIKey: PVNIQBQSYATKKL-KRXTUEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(hexadecanoyloxy)(2-^1^3C)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1,3-bis(hexadecanoyloxy)(2-^1^3C)propan-2-yl hexadecanoate
• Synonyms: Glycerin-2-13C tripalmitat; Glyceryl-2-13C trihexadecanoate; Tripalmitin-glyceryl-2-13C; Glyceryl-2-13C tripalmitate; 三(十六酸)甘油酯-2-13C; 三棕榈酸甘油酯-2-13C; 甘油-2-13C 三棕榈酸酯

Database IDs

• CAS Number: 287111-33-5
• MDL Number: MFCD01075565
• PubChem SID: 162232500; 24872769
• PubChem CID: 16213575

CALCULATED PROPERTIES

• 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
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 808.31 by atom % calculation
• Linear Formula: [CH3(CH2)14CO2CH2]213CHO2C(CH2)14CH3

DETAILS

Sigma Aldrich - 492671

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.