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Stearin
CAS: 555-43-1 | C57H110O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-43-1
Molecular Formula:
C57H110O6
Molecular Weight:
891.500999999999 g/mol
Names and Synonyms:
Stearin
Common Name
2,3-Di(octadecanoyloxy)propyl octadecanoate
Synonym
1,2,3-Propanetriyltris(octadecanoate)
Synonym
Dynasan D118
Synonym
PPM 17000
Synonym
Esteride G-S
Synonym
A 3D
Synonym
Radia 7512
Synonym
Ligalub GT
Synonym
Pationic 919
Synonym
Tegin BL 150V
Synonym
Triglyceride SSS
Synonym
Rikemal VT 50
Synonym
Coatex 21
Synonym
Glycolube TS
Synonym
Daiwax STG
Synonym
Glyceryl trioctadecanoate
Synonym
Edenor NHTi
Synonym
Loxiol EP 218
Synonym
Prisorine 2041
Synonym
Triglyceride StStSt
Synonym
SSS
Synonym
Glycerin tristearate
Synonym
Rikemal VT
Synonym
Glycerine tristearate
Synonym
Edenor NHTl
Synonym
Tristearoylglycerol
Synonym
Hardened Oil
Synonym
Glycowax S 932
Synonym
Dynasan 118
Synonym
Spezialfett 118
Synonym
Stearoyl triglyceride
Synonym
Glycerol trioctadecanoate
Synonym
Stearic triglyceride
Synonym
Trioctadecanoin
Synonym
Stearic acid triglycerin ester
Synonym
Stearic acid triglyceride
Synonym
Glycerol tristearate
Synonym
Tristearin
Synonym
Glyceryl tristearate
Synonym
Octadecanoic acid, 1,2,3-propanetriyl ester
Synonym
Stearin, tri-
Synonym
Octadecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Synonym
Identifiers:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 891.50 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Stearin None | Legacy Database |
| cas-canonical-smile | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC None | Legacy Database |
| cas-density | 0.8559 g/cm3 @ Temp: 90 °C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=DCXXMTOCNZCJGO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 55 °C None | Legacy Database |
| cas-name | Tristearin None | Legacy Database |
| wikipedia-name | Stearin None | Legacy Database |
| LogP | 18.769099999999984 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 891.500999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 890.83024124 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 63 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 53 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.9 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 270.43599999999896 | RDKit |