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Molecule
Tripalmitin
CAS: 555-44-2 · C51H98O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 555-44-2
- Molecular Formula
- C51H98O6
- Molecular Mass
- 807.34 g/mol
Identifiers
CAS Registry Number
555-44-2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Key
PVNIQBQSYATKKL-UHFFFAOYSA-N
InChI
InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
Names and Synonyms
- Tripalmitin Common Name
- Hexadecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Palmitin, tri- Synonym
- Hexadecanoic acid, 1,2,3-propanetriyl ester Synonym
- Glycerol tripalmitate Synonym
- Glyceryl tripalmitate Synonym
- Tripalmitin Synonym
- Palmitic triglyceride Synonym
- Triglyceryl palmitate Synonym
- Tripalmitoylglycerol Synonym
- Spezialfett 116 Synonym
- Barolub LCD Synonym
- Dynasan 116 Synonym
- Tripalmitate Synonym
- Glycerin tripalmitate Synonym
- Triglyceride PPP Synonym
- Glyceryl trihexadecanoate Synonym
- Dynosan 114 Synonym
- Palmitic acid triglyceride Synonym
- 2,3-Di(hexadecanoyloxy)propyl hexadecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 807.34 g/mol | CAS Common Chemistry |
| 807.3389999999995 g/mol | RDKit | |
| 807.339 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.866 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tripalmitin | CAS Common Chemistry |
| Boiling Point | 315 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVNIQBQSYATKKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66.5 °C | CAS Common Chemistry |
| Name | Tripalmitin | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 47 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 16.428499999999964 | RDKit |
| 16.4285 | RDKit | |
| 17.5 | chempirical lib | |
| Molar Refractivity | 242.7339999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 806.736340856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 807.34 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
