Structure & Deep Data of ETHYL OCTANOATE (C10H20O2)

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 OCTANOATE molecule contains a total of 31 bond(s). There are 11 non-H bond(s), 1 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of ETHYL OCTANOATE are given below:

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

---

chemical table area

Search Another Chemical Structure

Enter another compound to search for chemical structure:

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying ETHYL OCTANOATE Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of ETHYL OCTANOATE

  The SMILES string of ETHYL OCTANOATE is CCCCCCCC(=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 OCTANOATE.

• Structure Data File (SDF/MOL File) of ETHYL OCTANOATE

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

• Chemical formula of ETHYL OCTANOATE

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

• Molecular weight of ETHYL OCTANOATE

  The molecular weight of ETHYL OCTANOATE is available in molecular weight page of ETHYL OCTANOATE, 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 OCTANOATE

  The ETHYL OCTANOATE 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 OCTANOATE including the various registry numbers, if available:

  • C-28005
  • EN300-21302
  • Z794499482
  • J-001572
  • I14-2586
  • A801420
  • Ethyl octanoate, Vetec(TM) reagent grade, 98%
  • Ethyl octanoate, natural, >=98%, FCC, FG
  • Ethyl octanoate, analytical reference material
  • O0030

  • Ethyl octanoate, ReagentPlus(R), >=99%
  • CAS-106-32-1
  • RTR-001246
  • Ethyl octanoate, >=98%, FCC, FG
  • LMFA07010447
  • ANW-15332
  • 81C5MOP582
  • Ethyl caprylate, 99% 100g
  • Jsp000577
  • n-Octanoic Acid Ethyl Ester

  • Ethyl ester of octanoic acid
  • n-Caprylic acid ethyl ester
  • octanoic acid ethyl ester;
  • Caprylic acid ethylester
  • octanoic acid ethyl
  • Ethylcaprylate
  • WE(2:0/8:0)
  • MFCD00009552
  • FEMA No. 2449
  • Ethyl octanoate (natural)

  • octanoic acid ethyl ester
  • Ethyl octylate
  • Ethyl octoate
  • Caprylic acid ethyl ester
  • Ethyl n-octanoate
  • Octanoic acid, ethyl ester
  • 106-32-1
  • Ethyl caprylate

---

ETHYL OCTANOATE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of ETHYL OCTANOATE?
C10H20O2
How many atoms and what are the elements included the ETHYL OCTANOATE molecule?
32 atom(s) - 20 Hydrogen atom(s), 10 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the ETHYL OCTANOATE structure?
31 bond(s) - 11 non-H bond(s), 1 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic)
What’s the ETHYL OCTANOATE’s molecular weight?
172.2646 g/mol
What’s the SMILES code of ETHYL OCTANOATE?
CCCCCCCC(=O)OCC
What’s the InChI string of ETHYL OCTANOATE?
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
What’s the InChIKey code of ETHYL OCTANOATE?
YYZUSRORWSJGET-UHFFFAOYSA-N

471 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).