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Tristearin

Athanor · official

C57H110O6 · 891.5 g/mol

IUPAC name: 2,3-di(octadecanoyloxy)propyl octadecanoate

Also called glyceryl tristearate, triglyceride

Lipids
Open in Athanor
The structure of Tristearin
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2,3-di(octadecanoyloxy)propyl octadecanoate
Synonyms
glyceryl tristearate, triglyceride, Glycerol tristearate
+ 37 more

Glyceryl tristearate, Trioctadecanoin, TRISTEAROYLGLYCEROL, Stearic triglyceride, Stearin, tri-, Spezialfett 118, Stearoyl triglyceride, Dynasan 118, 2,3-di(octadecanoyloxy)propyl octadecanoate, Stearic acid triglycerin ester, Stearic acid triglyceride, Glycerol, trioctadecanoate, Octadecanoic acid, 1,2,3-propanetriyl ester, P6OCJ2551R, DTXSID8047503, CHEBI:45956, 209-097-6, RefChem:933543, DTXCID6027503, Propane-1,2,3-triyl tristearate, triacylglycerol, C57H110O6, propane-1,2,3-triyl trioctadecanoate, TG(18:0/18:0/18:0), 1,2,3-Trioctadecanoylglycerol, 1,2,3-trioctadecanoyl-glycerol, 1,2,3-trioctadecanoyl-sn-glycerol, 1,2,3-Trioctadecanoyl-rac-glycerol, MFCD00036230, Glyceryl tristearate (NF), GLYCERYL TRISTEARATE [NF], Octadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester, TGL, HSDB 5690, Glycerol trioctadecanoate, EINECS 209-097-6, UNII-P6OCJ2551R

Molecular formula
C57H110O6
Empirical formula
C57H110O6
Molecular weight
891.5 g/mol
Exact mass
890.83024
CAS number
555-43-1
PubChem CID
11146
Canonical SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Isomeric SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=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
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
Colorless crystals or powder[2]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–CBI; Large Crystals[1] EPA Chemical Data Reporting (CDR)
–shownColorless crystals or powder[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 1047
Odor
Odorless[2]
Solubility in water
Insoluble in water. Soluble in chloroform, carbon disulfide[2]
log P
Reported, but no value passed the checks.
The value and why
  • log Kow = 24 /Estimated/ (outside the plausible range; source [2])
Vapor pressure
5.4 × 10⁻¹⁷ mmHg at 25 °C (estimated)[2]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
63
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.95
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
53 computed here · PubChem 56
TPSA (Ų)
78.9
Formal charge
0
XLogP3
25.2 PubChem
Complexity
886 PubChem
Stereocenters
None
Double-bond geometry
None specified

Elemental analysis

  • C76.79%
  • H12.44%
  • O10.77%

Isotope pattern

100%890.83063%891.83421%892.8374.8%893.840894.843895.846

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
18.77 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-13.69 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.69 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 891.5
  • log P ≤ 5 (Crippen): 18.77
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 6

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 100% (198 of 198) of all reports.[3]

Safety data sheets on the supplier’s page: Sigma-Aldrich, Alfa Chemistry, Clinivex.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.