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Molecule
Trihydroxystearin
CAS: 139-44-6 · C57H110O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-44-6
- Molecular Formula
- C57H110O9
- Molecular Mass
- 939.50 g/mol
Identifiers
CAS Registry Number
139-44-6
SMILES
CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChI Key
WCOXQTXVACYMLM-UHFFFAOYSA-N
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
Names and Synonyms
- Trihydroxystearin Common Name
- Octadecanoic acid, 12-hydroxy-, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Octadecanoic acid, 12-hydroxy-, 1,2,3-propanetriyl ester Synonym
- Octadecanoic acid, 12-hydroxy-, triester with glycerol Synonym
- Glycerol, tris(12-hydroxyoctadecanoate) Synonym
- Glyceryl tris(12-hydroxystearate) Synonym
- Tri-12-hydroxystearin Synonym
- 12-Hydroxystearic acid triglyceride Synonym
- Glycerol tris(12-hydroxystearate) Synonym
- Glycerol 12-hydroxystearate Synonym
- Kao Wax 85 Synonym
- K 3 (wax) Synonym
- K 3 Synonym
- Rikemal TG 12 Synonym
- K 3 Wax 200 Synonym
- Trihydroxystearin Synonym
- Flowtone R Synonym
- Glycerine tris(12-hydroxystearate) Synonym
- Kao Wax 85P Synonym
- Cutina BW Synonym
- Thixcin R Synonym
- NSC 2389 Synonym
- Rheocin Synonym
- Reosin Synonym
- Kawastar CR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 939.50 g/mol | CAS Common Chemistry |
| 939.4979999999991 g/mol | RDKit | |
| 939.498 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 |
| 15.6815 | RDKit | |
| Molar Refractivity | 274.60539999999907 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 938.8149851000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 939.50 g/mol. Edit any field — others recompute live.
