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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 Mass
- 891.50 g/mol
Identifiers
CAS Registry Number
555-43-1
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Key
DCXXMTOCNZCJGO-UHFFFAOYSA-N
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
Names and Synonyms
- Stearin Common Name
- Octadecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Stearin, tri- Synonym
- Octadecanoic acid, 1,2,3-propanetriyl ester Synonym
- Glyceryl tristearate Synonym
- Tristearin Synonym
- Glycerol tristearate Synonym
- Stearic acid triglyceride Synonym
- Stearic acid triglycerin ester Synonym
- Trioctadecanoin Synonym
- Stearic triglyceride Synonym
- Glycerol trioctadecanoate Synonym
- Stearoyl triglyceride Synonym
- Spezialfett 118 Synonym
- Dynasan 118 Synonym
- Glycowax S 932 Synonym
- Hardened Oil Synonym
- Tristearoylglycerol Synonym
- Edenor NHTl Synonym
- Glycerine tristearate Synonym
- Rikemal VT Synonym
- Glycerin tristearate Synonym
- SSS Synonym
- Triglyceride StStSt Synonym
- Prisorine 2041 Synonym
- Loxiol EP 218 Synonym
- Edenor NHTi Synonym
- Glyceryl trioctadecanoate Synonym
- Daiwax STG Synonym
- Glycolube TS Synonym
- Coatex 21 Synonym
- Rikemal VT 50 Synonym
- Triglyceride SSS Synonym
- Tegin BL 150V Synonym
- Pationic 919 Synonym
- Ligalub GT Synonym
- Radia 7512 Synonym
- A 3D Synonym
- Esteride G-S Synonym
- PPM 17000 Synonym
- Dynasan D118 Synonym
- 1,2,3-Propanetriyltris(octadecanoate) Synonym
- 2,3-Di(octadecanoyloxy)propyl octadecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 891.50 g/mol | CAS Common Chemistry |
| 891.500999999999 g/mol | RDKit | |
| 891.501 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8559 g/cm3 @ 90 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Stearin | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DCXXMTOCNZCJGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | Tristearin | CAS Common Chemistry |
| Stearin | CAS Common Chemistry | |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 53 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 18.769099999999984 | RDKit |
| 18.7691 | RDKit | |
| 19.84 | chempirical lib | |
| Molar Refractivity | 270.43599999999896 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 890.83024124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
