Molecular Weight 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 |
Molecular Weight Description
The tert-butyl pivalate molecule consists of 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) - a total of 29 atom(s). The molecular weight of tert-butyl pivalate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 158.23802 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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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, which provides the information on atoms, bonds, connectivity and coordinates of tert-butyl pivalate. The tert-butyl pivalate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of tert-butyl pivalate
The molecular structure image of tert-butyl pivalate is available in chemical structure page of tert-butyl pivalate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in tert-butyl pivalate and the chemical bonds that hold the atoms together.
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Chemical formula of tert-butyl pivalate
The molecular formula of tert-butyl pivalate is given in chemical formula page of tert-butyl pivalate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of tert-butyl pivalate
In addition to the molecular weight information, the structural information of tert-butyl pivalate in a textual expression is available via InChi. The full standard InChI of tert-butyl pivalate is given below:
InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3
It can provide a 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
It may allow easier web searches for tert-butyl pivalate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the tert-butyl pivalate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of tert-butyl pivalate
There may be different names of the tert-butyl pivalate compound depending on the various situations of industrial applications, which are given below including the registry numbers 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 formula of tert-butyl pivalate? |
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C9H18O2 |
How many atoms and what are the elements in the tert-butyl pivalate molecule? |
29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what types of bonds are 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 molar mass of tert-butyl pivalate? |
158.23802 g/mol |
What’s the SMILES format of tert-butyl pivalate? |
CC(C)(C)OC(=O)C(C)(C)C |
What’s the InChI format of tert-butyl pivalate? |
InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3 |
What’s the InChIKey string 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).