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Trihydroxystearin
CAS: 139-44-6 | C57H110O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-44-6
Molecular Formula:
C57H110O9
Molecular Mass:
939.50 g/mol
Names and Synonyms:
Trihydroxystearin
Octadecanoic acid, 12-hydroxy-, 1,1′,1′′-(1,2,3-propanetriyl) ester
Octadecanoic acid, 12-hydroxy-, 1,2,3-propanetriyl ester
Octadecanoic acid, 12-hydroxy-, triester with glycerol
Glycerol, tris(12-hydroxyoctadecanoate)
Glyceryl tris(12-hydroxystearate)
Tri-12-hydroxystearin
12-Hydroxystearic acid triglyceride
Glycerol tris(12-hydroxystearate)
Glycerol 12-hydroxystearate
Kao Wax 85
K 3 (wax)
K 3
Rikemal TG 12
K 3 Wax 200
Trihydroxystearin
Flowtone R
Glycerine tris(12-hydroxystearate)
Kao Wax 85P
Cutina BW
Thixcin R
NSC 2389
Rheocin
Reosin
Kawastar CR
Identifiers:
SMILES:
CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChI:
InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3
Key Properties
Melting Point
89.4 °C
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 | 939.50 g/mol | CAS Common Chemistry |
| 939.4979999999991 g/mol | RDKit | |
| 938.8149851000001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCC(O)CCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC)CCCCCCCCCCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCOXQTXVACYMLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89.4 °C | CAS Common Chemistry |
| Name | Trihydroxystearin | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 53 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.59 Ų | RDKit |
| LogP | 15.681499999999962 | RDKit |
| Molar Refractivity | 274.60539999999907 | RDKit |
