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

• ChemBase ID: 135631
• Molecular Formular: C51H98O6
• Molecular Mass: 810.29818451
• Monoisotopic Mass: 809.74640537
• SMILES: CCCCCCCCCCCCCCC[13C](=O)OCC(CO[13C](=O)CCCCCCCCCCCCCCC)O[13C](=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC[13C](=O)OC(CO[13C](=O)CCCCCCCCCCCCCCC)CO[13C](=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/i49+1,50+1,51+1
• InChIKey: PVNIQBQSYATKKL-SRWOPVBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1-^1^3C)hexadecanoyloxy]propan-2-yl (1-^1^3C)hexadecanoate
• IUPAC Traditional name: 1,3-bis[(1-^1^3C)hexadecanoyloxy]propan-2-yl (1-^1^3C)hexadecanoate
• Synonyms: 1,2,3-Propantriol-tris-(hexadecanoat-1-13C); Tripalmitin-carboxyls-13C3; 1,2,3-propanetriol tris(hexadecanoate-1-13C); Glyceryl tri(hexadecanoate-1-13C); Glyceryl tri(palmitate-1-13C); 1,2,3-丙三醇三(十六酸酯-1-13C); 三棕榈酸甘油酯(羧基-13C3); 甘油三(十六酸酯-1-13C); 三棕榈酸甘油酯-1,1,1-13C3

Database IDs

• CAS Number: 168294-57-3
• MDL Number: MFCD00083976
• PubChem SID: 162229904; 24866672
• PubChem CID: 16212768

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+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 810.30 by atom % calculation
• Linear Formula: [CH3(CH2)1413CO2CH2]2CHO213C(CH2)14CH3

DETAILS

Sigma Aldrich - 680842

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 - 425907

Packaging
1 g in glass bottle
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.