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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
Names and Synonyms:
Stearin
Octadecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Stearin, tri-
Octadecanoic acid, 1,2,3-propanetriyl ester
Glyceryl tristearate
Tristearin
Glycerol tristearate
Stearic acid triglyceride
Stearic acid triglycerin ester
Trioctadecanoin
Stearic triglyceride
Glycerol trioctadecanoate
Stearoyl triglyceride
Spezialfett 118
Dynasan 118
Glycowax S 932
Hardened Oil
Tristearoylglycerol
Edenor NHTl
Glycerine tristearate
Rikemal VT
Glycerin tristearate
SSS
Triglyceride StStSt
Prisorine 2041
Loxiol EP 218
Edenor NHTi
Glyceryl trioctadecanoate
Daiwax STG
Glycolube TS
Coatex 21
Rikemal VT 50
Triglyceride SSS
Tegin BL 150V
Pationic 919
Ligalub GT
Radia 7512
A 3D
Esteride G-S
PPM 17000
Dynasan D118
1,2,3-Propanetriyltris(octadecanoate)
2,3-Di(octadecanoyloxy)propyl octadecanoate
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
Key Properties
Melting Point
55 °C
CAS Common Chemistry
Density
0.86 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 891.50 g/mol | CAS Common Chemistry |
| 891.500999999999 g/mol | RDKit | |
| 890.83024124 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8559 g/cm3 @ Temp: 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 |
| Molar Refractivity | 270.43599999999896 | RDKit |
