Structure & Deep Data of Octyl decanoate (C18H36O2)
Identification of Octyl decanoate Chemical Compound
| Chemical Formula | C18H36O2 |
|---|---|
| Molecular Weight | 284.47724 g/mol |
| IUPAC Name | octyl decanoate |
| SMILES String | CCCCCCCCCC(=O)OCCCCCCCC |
| InChI | InChI=1S/C18H36O2/c1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3-17H2,1-2H3 |
| InChIKey | HRPZGPXWSVHWPB-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Octyl decanoate molecule contains a total of 55 bond(s). There are 19 non-H bond(s), 1 multiple bond(s), 16 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of Octyl decanoate are given below:
The 2D chemical structure image of Octyl decanoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Octyl decanoate 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 Octyl decanoate 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 Octyl decanoate. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Octyl decanoate is provided here.
The Octyl decanoate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Octyl decanoate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Octyl decanoate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying Octyl decanoate Molecule
-
SMILES (Simplified Molecular-Input Line-Entry System) string of Octyl decanoate
The SMILES string of Octyl decanoate is CCCCCCCCCC(=O)OCCCCCCCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Octyl decanoate.
-
Structure Data File (SDF/MOL File) of Octyl decanoate
The structure data file (SDF/MOL File) of Octyl decanoate is available for download in the SDF page of Octyl decanoate, which provides the information about the atoms, bonds, connectivity and coordinates of Octyl decanoate. The Octyl decanoate structure data file can be imported to most of the cheminformatics software systems and applications.
-
Chemical formula of Octyl decanoate
The molecular formula of Octyl decanoate is available in chemical formula page of Octyl decanoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
Molecular weight of Octyl decanoate
The molecular weight of Octyl decanoate is available in molecular weight page of Octyl decanoate, 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 Octyl decanoate
The Octyl decanoate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Octyl decanoate including the various registry numbers, if available:
- AR-1K9016
- LMFA07010457
- VX4042MLV4
- Capric acid octyl ester
- OCTYLCAPRATE
- Octyl decanoate #
- n-Octyl decanoate
- N-OctylCaprilate
- WE(8:0/10:0)
- Decanoic acid, octylester
- 2306-92-5
- Decanoic acid, octyl ester
- Octyl caprate
Octyl decanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Octyl decanoate? |
|---|
| C18H36O2 |
| How many atoms and what are the elements included the Octyl decanoate molecule? |
| 56 atom(s) - 36 Hydrogen atom(s), 18 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Octyl decanoate structure? |
| 55 bond(s) - 19 non-H bond(s), 1 multiple bond(s), 16 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the Octyl decanoate’s molecular weight? |
| 284.47724 g/mol |
| What’s the SMILES code of Octyl decanoate? |
| CCCCCCCCCC(=O)OCCCCCCCC |
| What’s the InChI string of Octyl decanoate? |
| InChI=1S/C18H36O2/c1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3-17H2,1-2H3 |
| What’s the InChIKey code of Octyl decanoate? |
| HRPZGPXWSVHWPB-UHFFFAOYSA-N |
413
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).