1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate

• ChemBase ID: 102813
• 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(octadecanoyloxy)propan-2-yl octadecanoate
• IUPAC Traditional name: stearin
• Synonyms: 1,2,3-Trioctadecanoylglycerol; Glyceryl tristearate; Tristearin; Trioctadecanoin; Stearin; Glycerol tristearate; TRISTEARIN; Octadecanoic Acid 1,1',1''-(1,2,3-Propanetriyl) Ester; oatex 21; Daiwax STG; Dynasan 118; Edenor NHTi; Edenor NHTl; Glycerin tristearate; Glycerine tristearate; Glycerol trioctadecanoate; Glyceryl trioctadecanoate; Glycolube TS; Glycowax S 932; Hardened Oil; Loxiol EP 218; Prisorine 2041; Rikemal VT; Rikemal VT 50; SSS; Spezialfett 118; Stearic acid triglyceride; Stearic acid triglycerin ester; Stearic triglyceride; Stearoyl triglyceride; Triglyceride StStSt; Tristearoylglycerol; 1,2,3-Trioctadecanoyl-rac-glycerol; Octadecanoic acid 1,2,3-Propanetriyl ester; Stearin; Glyceryl tristearate; TRISTEARIN TECHNICAL GRADE; 1,2,3-十八酸丙三酯; 三硬脂精; 甘油三硬脂酸酯; 三硬脂酸甘油酯

Database IDs

• CAS Number: 555-43-1
• EC Number: 209-097-6
• MDL Number: MFCD00036230
• Beilstein Number: 1718456
• PubChem SID: 24900252; 162088767; 24885941
• PubChem CID: 11146
• Wikipedia Title: Stearin

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

• Solubility: Dichloromethane; Ethyl Acetate; Insoluble in water
• Apperance: White powder; White Solid
• Melting Point: 53-56°C; 55°C; 72-75 °C
• Density: 0.862 g/cm^3 at 80 °C

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; ~65%; ≥99%; ≥99.0% (GC)
• Grade: puriss.; TECHNICAL; technical
• Linear Formula: [CH3(CH2)16COOCH2]2CHOCO(CH2)16CH3

DETAILS

MP Biomedicals - 02103131

Technical Grade
Purity: Approx. 65%
Crystalline

MP Biomedicals - 02104802

Purity: 97+%
Crystalline

Sigma Aldrich - 69498

Other Notes
Glycerole triester of fatty acids; mainly palmitic acid and stearic acid.

Toronto Research Chemicals - T886450

Present in animal and vegetable fats.