Formula of Tert-butyl pivalate (C9H18O2)
Identification of Tert-butyl pivalate Chemical Compound
| Chemical Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.23802 g/mol |
| IUPAC Name | tert-butyl 2,2-dimethylpropanoate |
| SMILES String | CC(C)(C)OC(=O)C(C)(C)C |
| InChI | InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3 |
| InChIKey | VXHFNALHLRWIIU-UHFFFAOYSA-N |
Chemical Formula Description
The tert-butyl pivalate molecule contains a total of 29 atom(s). There are 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of tert-butyl pivalate can therefore be written as:
C9H18O2
The chemical formula of tert-butyl pivalate 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 Tert-butyl pivalate Molecule
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Structure Data File (SDF/MOL File) of tert-butyl pivalate
The structure data file (SDF/MOL File) of tert-butyl pivalate is available for download in the SDF page of tert-butyl pivalate providing the information about the atoms, bonds, connectivity and coordinates of tert-butyl pivalate, which is not completely available in the chemical formula representation. The tert-butyl pivalate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of tert-butyl pivalate
The chemical structure image of tert-butyl pivalate is available in chemical structure page of tert-butyl pivalate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of tert-butyl pivalate and the chemical bonds that hold the atoms together.
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Molecular weight of tert-butyl pivalate
The molecular weight of tert-butyl pivalate is available in molecular weight page of tert-butyl pivalate, 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 tert-butyl pivalate.
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InChI (IUPAC International Chemical Identifier) information of tert-butyl pivalate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of tert-butyl pivalate is:
InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3
It can provide a standard way to encode the molecular information of tert-butyl pivalate 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 tert-butyl pivalate is:
InChIKey=VXHFNALHLRWIIU-UHFFFAOYSA-N
The InChIKey may allow easier web searches for tert-butyl pivalate, but it needs to be linked to the full InChI to get back to the original structure of the tert-butyl pivalate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of tert-butyl pivalate
The tert-butyl pivalate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of tert-butyl pivalate including the registry numbers is given below, if available:
- BBV-38073313
- Propanoic acid,2,2-dimethyl-, 1,1-dimethylethyl ester
- propanoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester
- J-524823
- I14-6592
- A810590
- 2,2-dimethyl-propionic acid tert-butyl ester
- 2,2-dimethylpropanoic acid tert-butyl ester
- MFCD01861974
- di-tert-butylcarboxylic acid
- t-butyl pivalate
- Propanoic acid, 2,2-dimethyl, 1,1-dimethylethyl ester
- 16474-43-4
- tert-Butyl trimethylacetate
- tert-butyl pivalate
Tert-butyl pivalate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of tert-butyl pivalate? |
|---|
| C9H18O2 |
| How many atoms and what are they in the tert-butyl pivalate structure? |
| 29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the tert-butyl pivalate structure? |
| 28 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the molecular weight of tert-butyl pivalate? |
| 158.23802 g/mol |
| What’s the SMILES string of tert-butyl pivalate? |
| CC(C)(C)OC(=O)C(C)(C)C |
| What’s the InChI of tert-butyl pivalate? |
| InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3 |
| What’s the InChIKey of tert-butyl pivalate? |
| VXHFNALHLRWIIU-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).