1,3-bis[(1-13C)octadecanoyloxy]propan-2-yl (1-13C)octadecanoate

• ChemBase ID: 138337
• Molecular Formular: C57H110O6
• Molecular Mass: 894.45766451
• Monoisotopic Mass: 893.84030575
• SMILES: CCCCCCCCCCCCCCCCC[13C](=O)OCC(CO[13C](=O)CCCCCCCCCCCCCCCCC)O[13C](=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC[13C](=O)OC(CO[13C](=O)CCCCCCCCCCCCCCCCC)CO[13C](=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/i55+1,56+1,57+1
• InChIKey: DCXXMTOCNZCJGO-FIXLHGMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1-^1^3C)octadecanoyloxy]propan-2-yl (1-^1^3C)octadecanoate
• IUPAC Traditional name: 1,3-bis[(1-^1^3C)octadecanoyloxy]propan-2-yl (1-^1^3C)octadecanoate
• Synonyms: Glyceryl tri(octadecanoate-1-13C); Tristearin-carboxyls-13C3; Glyceryl tri(stearate-1-13C); 三硬脂酸甘油脂(羧基-13C3); 甘油三(十八酸酯-1-13C); 甘油三(硬脂酸酯-1-13C)

Database IDs

• CAS Number: 287100-84-9
• MDL Number: MFCD00083977
• PubChem SID: 24872768; 162232593
• PubChem CID: 16213574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 21.59156
• LogD (pH = 7.4): 21.59156
• Log P: 21.59156
• Molar Refractivity: 268.8963 cm^3
• Polarizability: 108.052986 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 56
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 894.57 by atom % calculation
• Linear Formula: [CH3(CH2)1613CO2CH2]2CHO213C(CH2)16CH3

DETAILS

Sigma Aldrich - 492663

Packaging
250 mg 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.