SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of tert-butyl pivalate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of tert-butyl pivalate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Tert-butyl pivalate Molecule
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Chemical structure of tert-butyl pivalate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of tert-butyl pivalate
The chemical 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
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of tert-butyl pivalate including the registry numbers are listed 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 tert-butyl pivalate formula? |
|---|
| C9H18O2 |
| How many atoms and what elements are included 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 kind 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 tert-butyl pivalate’s molar mass? |
| 158.23802 g/mol |
| What’s the SMILES structure of tert-butyl pivalate? |
| CC(C)(C)OC(=O)C(C)(C)C |
| What’s the InChI code of tert-butyl pivalate? |
| InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3 |
| What’s the InChIKey format 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).