Structure & Deep Data of Di-sec-butyl oxalate (C10H18O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Di-sec-butyl oxalate molecule contains a total of 31 bond(s). There are 13 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic). Images of the chemical structure of Di-sec-butyl oxalate are given below:

The 2D chemical structure image of Di-sec-butyl oxalate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Di-sec-butyl oxalate 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 Di-sec-butyl oxalate 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 Di-sec-butyl oxalate. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Di-sec-butyl oxalate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Di-sec-butyl oxalate

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

• Structure Data File (SDF/MOL File) of Di-sec-butyl oxalate

  The structure data file (SDF/MOL File) of Di-sec-butyl oxalate is available for download in the SDF page of Di-sec-butyl oxalate, which provides the information about the atoms, bonds, connectivity and coordinates of Di-sec-butyl oxalate. The Di-sec-butyl oxalate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Di-sec-butyl oxalate

  The molecular formula of Di-sec-butyl oxalate is available in chemical formula page of Di-sec-butyl oxalate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Di-sec-butyl oxalate

  The molecular weight of Di-sec-butyl oxalate is available in molecular weight page of Di-sec-butyl oxalate, 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 Di-sec-butyl oxalate

  The Di-sec-butyl oxalate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Di-sec-butyl oxalate including the various registry numbers, if available:

  • Ethanedioic acid,1,2-bis(1-methylpropyl) ester
  • AR-1I6314
  • Oxalic acid di-sec-butyl ester
  • BIS(SEC-BUTYL) OXALATE
  • dibutan-2-yl oxalate
  • Oxalic acid, di-sec-butyl ester
  • Ethanedioic acid, bis(1-methylpropyl) ester
  • Bis(1-methylpropyl) oxalate
  • 13784-89-9
  • Di-sec-butyl oxalate

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Di-sec-butyl oxalate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Di-sec-butyl oxalate?
C10H18O4
How many atoms and what are the elements included the Di-sec-butyl oxalate molecule?
32 atom(s) - 18 Hydrogen atom(s), 10 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Di-sec-butyl oxalate structure?
31 bond(s) - 13 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic)
What’s the Di-sec-butyl oxalate’s molecular weight?
202.24752 g/mol
What’s the SMILES code of Di-sec-butyl oxalate?
CCC(C)OC(=O)C(=O)OC(C)CC
What’s the InChI string of Di-sec-butyl oxalate?
InChI=1S/C10H18O4/c1-5-7(3)13-9(11)10(12)14-8(4)6-2/h7-8H,5-6H2,1-4H3
What’s the InChIKey code of Di-sec-butyl oxalate?
MTLJANFMXKYOAV-UHFFFAOYSA-N

13 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).