Structure & Deep Data of Ethyl 2-acetyloctanoate (C12H22O3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Ethyl 2-acetyloctanoate molecule contains a total of 36 bond(s). There are 14 non-H bond(s), 2 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 1 ester(s) (aliphatic), and 1 ketone(s) (aliphatic). Images of the chemical structure of Ethyl 2-acetyloctanoate are given below:

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

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Additional Information for Identifying Ethyl 2-acetyloctanoate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Ethyl 2-acetyloctanoate

  The SMILES string of Ethyl 2-acetyloctanoate is CCCCCCC(C(C)=O)C(=O)OCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Ethyl 2-acetyloctanoate.

• Structure Data File (SDF/MOL File) of Ethyl 2-acetyloctanoate

  The structure data file (SDF/MOL File) of Ethyl 2-acetyloctanoate is available for download in the SDF page of Ethyl 2-acetyloctanoate, which provides the information about the atoms, bonds, connectivity and coordinates of Ethyl 2-acetyloctanoate. The Ethyl 2-acetyloctanoate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Ethyl 2-acetyloctanoate

  The molecular formula of Ethyl 2-acetyloctanoate is available in chemical formula page of Ethyl 2-acetyloctanoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Ethyl 2-acetyloctanoate

  The molecular weight of Ethyl 2-acetyloctanoate is available in molecular weight page of Ethyl 2-acetyloctanoate, 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 Ethyl 2-acetyloctanoate

  The Ethyl 2-acetyloctanoate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Ethyl 2-acetyloctanoate including the various registry numbers, if available:

  • I14-56575
  • C-11392
  • A819817
  • R1570
  • U821
  • 2-Acetyl-n-octanoic Acid Ethyl Ester
  • MFCD00026889
  • ANW-26568
  • ZX-AN037422
  • Hexylacetoacetic Acid Ethyl Ester

  • 2-acetyloctanoic acid ethyl ester
  • Ethyl, 2-n-hexyl acetoacetate
  • Ethyl 2-Acetyl-n-octanoate
  • Ethyl-2-n-hexylacetoacetate
  • Ethyl 2-acetyloctanoate #
  • ethyl 2-ethanoyloctanoate
  • jasmin acetoacetate
  • 2-acetyl-octanoic acid ethyl ester
  • n-Hexylacetoacetic acid ethyl ester
  • n-Hexylethyl acetaoacetate

  • Octanoic acid, 2-acetyl-, ethyl ester
  • Ethyl 2-Hexylacetoacetate
  • Ethyl 2-acetylcaprylate
  • 29214-60-6
  • Ethyl alpha-hexylacetoacetate
  • Ethyl-2-hexyl acetaoacetate
  • Ethyl-2-hexyl acetoacetate
  • ethyl 2-n-hexylacetoacetate

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Ethyl 2-acetyloctanoate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Ethyl 2-acetyloctanoate?
C12H22O3
How many atoms and what are the elements included the Ethyl 2-acetyloctanoate molecule?
37 atom(s) - 22 Hydrogen atom(s), 12 Carbon atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Ethyl 2-acetyloctanoate structure?
36 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 1 ester(s) (aliphatic), and 1 ketone(s) (aliphatic)
What’s the Ethyl 2-acetyloctanoate’s molecular weight?
214.30128 g/mol
What’s the SMILES code of Ethyl 2-acetyloctanoate?
CCCCCCC(C(C)=O)C(=O)OCC
What’s the InChI string of Ethyl 2-acetyloctanoate?
InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
What’s the InChIKey code of Ethyl 2-acetyloctanoate?
BRGRZPQESQKATK-UHFFFAOYSA-N

14 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).