1,3-bis[(18,18,18-2H3)octadecanoyloxy]propan-2-yl (18,18,18-2H3)octadecanoate

• ChemBase ID: 134944
• Molecular Formular: C57H110O6
• Molecular Mass: 891.4797
• Monoisotopic Mass: 890.83024124
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=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
• InChIKey: DCXXMTOCNZCJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(18,18,18-^2H₃)octadecanoyloxy]propan-2-yl (18,18,18-^2H₃)octadecanoate
• IUPAC Traditional name: 1,3-bis[(18,18,18-^2H₃)octadecanoyloxy]propan-2-yl (18,18,18-^2H₃)octadecanoate
• Synonyms: Glyceryl tri(octadecanoate-18,18,18-d3); Tristearin-tri(18,18,18-d3); Glyceryl tri(stearate-18,18,18-d3); 三硬脂酸甘油脂-三(18,18,18-d3); 甘油三(十八酸酯-18,18,18-d3); 甘油三(硬脂酸酯-18,18,18-d3)

Database IDs

• MDL Number: MFCD01075451
• PubChem SID: 162229219
• PubChem CID: 71308997

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+9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 900.53 by atom % calculation
• Empirical Formula (Hill Notation): C57D9H101O6

DETAILS

Sigma Aldrich - 616117

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.