Structure & Deep Data of Tert-butyl pivalate (C9H18O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The tert-butyl pivalate molecule contains a total of 28 bond(s). There are 10 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of tert-butyl pivalate are given below:

The 2D chemical structure image of tert-butyl pivalate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of tert-butyl pivalate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of tert-butyl pivalate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of tert-butyl pivalate. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Tert-butyl pivalate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of tert-butyl pivalate

  The SMILES string of tert-butyl pivalate is CC(C)(C)OC(=O)C(C)(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the tert-butyl pivalate.

• 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 about the atoms, bonds, connectivity and coordinates of tert-butyl pivalate. The tert-butyl pivalate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of tert-butyl pivalate

  The molecular formula of tert-butyl pivalate is available 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.

• 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 in the molecular formula.

• Other names (synonyms) or registry numbers of tert-butyl pivalate

  The tert-butyl pivalate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of tert-butyl pivalate including the various 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

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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 the elements included 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 included 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 molecular weight?
158.23802 g/mol
What’s the SMILES code of tert-butyl pivalate?
CC(C)(C)OC(=O)C(C)(C)C
What’s the InChI string of tert-butyl pivalate?
InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3
What’s the InChIKey code of tert-butyl pivalate?
VXHFNALHLRWIIU-UHFFFAOYSA-N

47 The contents of this page can freely be shared if cited as follows:
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).