Back to Search
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
2,3-Di(octadecanoyloxy)propyl octadecanoate
1,2,3-Propanetriyltris(octadecanoate)
Dynasan D118
PPM 17000
Esteride G-S
A 3D
Radia 7512
Ligalub GT
Pationic 919
Tegin BL 150V
Triglyceride SSS
Rikemal VT 50
Coatex 21
Glycolube TS
Daiwax STG
Glyceryl trioctadecanoate
Edenor NHTi
Loxiol EP 218
Prisorine 2041
Triglyceride StStSt
SSS
Glycerin tristearate
Rikemal VT
Glycerine tristearate
Edenor NHTl
Tristearoylglycerol
Hardened Oil
Glycowax S 932
Dynasan 118
Spezialfett 118
Stearoyl triglyceride
Glycerol trioctadecanoate
Stearic triglyceride
Trioctadecanoin
Stearic acid triglycerin ester
Stearic acid triglyceride
Glycerol tristearate
Tristearin
Glyceryl tristearate
Octadecanoic acid, 1,2,3-propanetriyl ester
Stearin, tri-
Octadecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 891.50 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Stearin | Legacy Database | |
| cas-canonical-smile | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | Legacy Database | |
| cas-density | 0.8559 g/cm3 @ Temp: 90 °C | 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 | Legacy Database | |
| cas-inchi-key | InChIKey=DCXXMTOCNZCJGO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 55 °C | Legacy Database | |
| cas-name | Tristearin | Legacy Database | |
| wikipedia-name | Stearin | Legacy Database | |
| LogP | 18.769099999999984 | RDKit | |
| Molecular | Molecular Weight | 891.500999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 890.83024124 g/mol | RDKit |
| Heavy | Heavy Atom Count | 63 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 53 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 78.9 Ų | RDKit |
| Molar | Molar Refractivity | 270.43599999999896 | RDKit |
