Formula of Pentaerythritol tristearate (C59H114O7)
Identification of Pentaerythritol tristearate Chemical Compound
Chemical Formula | C59H114O7 |
---|---|
Molecular Weight | 935.53226 g/mol |
IUPAC Name | 3-hydroxy-2,2-bis[(octadecanoyloxy)methyl]propyl octadecanoate |
SMILES String | CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
InChI | InChI=1S/C59H114O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h60H,4-55H2,1-3H3 |
InChIKey | FWCDLNRNBHJDQB-UHFFFAOYSA-N |
Chemical Formula Description
The Pentaerythritol tristearate molecule contains a total of 180 atom(s). There are 114 Hydrogen atom(s), 59 Carbon atom(s), and 7 Oxygen atom(s). A chemical formula of Pentaerythritol tristearate can therefore be written as:
C59H114O7
The chemical formula of Pentaerythritol tristearate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Pentaerythritol tristearate Molecule
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Structure Data File (SDF/MOL File) of Pentaerythritol tristearate
The structure data file (SDF/MOL File) of Pentaerythritol tristearate is available for download in the SDF page of Pentaerythritol tristearate providing the information about the atoms, bonds, connectivity and coordinates of Pentaerythritol tristearate, which is not completely available in the chemical formula representation. The Pentaerythritol tristearate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Pentaerythritol tristearate
The chemical structure image of Pentaerythritol tristearate is available in chemical structure page of Pentaerythritol tristearate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Pentaerythritol tristearate and the chemical bonds that hold the atoms together.
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Molecular weight of Pentaerythritol tristearate
The molecular weight of Pentaerythritol tristearate is available in molecular weight page of Pentaerythritol tristearate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Pentaerythritol tristearate.
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InChI (IUPAC International Chemical Identifier) information of Pentaerythritol tristearate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Pentaerythritol tristearate is:
InChI=1S/C59H114O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h60H,4-55H2,1-3H3
It can provide a standard way to encode the molecular information of Pentaerythritol tristearate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Pentaerythritol tristearate is:
InChIKey=FWCDLNRNBHJDQB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Pentaerythritol tristearate, but it needs to be linked to the full InChI to get back to the original structure of the Pentaerythritol tristearate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Pentaerythritol tristearate
The Pentaerythritol tristearate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Pentaerythritol tristearate including the registry numbers is given below, if available:
- Octadecanoic acid,1,1'-[2-(hydroxymethyl)-2-[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl] ester
- Stearic acid, triester with pentaerythritol
- L0001TQY25
- Exton K-1
- Octadecanoic acid, 1,1'-[2-(hydroxymethyl)-2-[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl] ester
- Pentaerythrityl tristearate
- Octadecanoic acid, 1,1'-(2-(hydroxymethyl)-2-(((1-oxooctadecyl)oxy)methyl)-1,3-propanediyl) ester
- Octadecanoic acid, 2-(hydroxymethyl)-2-[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl ester
- Octadecanoic acid, 2-(hydroxymethyl)-2-(((1-oxooctadecyl)oxy)methyl)-1,3-propanediyl ester
- 2-(Hydroxymethyl)-2-(((1-oxooctadecyl)oxy)methyl)propane-1,3-diyl distearate
- 2-(HYDROXYMETHYL)-2-[[(1-OXOOCTADECYL)OXY]METHYL]PROPANE-1,3-DIYL DISTEARATE
- 28188-24-1
- Pentaerythritol tristearate
- W-110719
Pentaerythritol tristearate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Pentaerythritol tristearate? |
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C59H114O7 |
How many atoms and what are they in the Pentaerythritol tristearate structure? |
180 atom(s) - 114 Hydrogen atom(s), 59 Carbon atom(s), and 7 Oxygen atom(s) |
How many chemical bonds and what are they in the Pentaerythritol tristearate structure? |
179 bond(s) - 65 non-H bond(s), 3 multiple bond(s), 58 rotatable bond(s), 3 double bond(s), 3 ester(s) (aliphatic), 1 hydroxyl group(s), and 1 primary alcohol(s) |
What’s the molecular weight of Pentaerythritol tristearate? |
935.53226 g/mol |
What’s the SMILES string of Pentaerythritol tristearate? |
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
What’s the InChI of Pentaerythritol tristearate? |
InChI=1S/C59H114O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h60H,4-55H2,1-3H3 |
What’s the InChIKey of Pentaerythritol tristearate? |
FWCDLNRNBHJDQB-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).