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
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 |