Structure & Deep Data of 3,3-dimethylpentyl acetate (C9H18O2)
Identification of 3,3-dimethylpentyl acetate Chemical Compound
| Chemical Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.23802 g/mol |
| IUPAC Name | 3,3-dimethylpentyl acetate |
| SMILES String | CCC(C)(C)CCOC(C)=O |
| InChI | InChI=1S/C9H18O2/c1-5-9(3,4)6-7-11-8(2)10/h5-7H2,1-4H3 |
| InChIKey | CVPAJBLEYVYQPI-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 3,3-dimethylpentyl acetate molecule contains a total of 28 bond(s). There are 10 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of 3,3-dimethylpentyl acetate are given below:
The 2D chemical structure image of 3,3-dimethylpentyl acetate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate. 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 3,3-dimethylpentyl acetate is provided here.
The 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate 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.
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Additional Information for Identifying 3,3-dimethylpentyl acetate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3,3-dimethylpentyl acetate
The SMILES string of 3,3-dimethylpentyl acetate is CCC(C)(C)CCOC(C)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3,3-dimethylpentyl acetate.
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Structure Data File (SDF/MOL File) of 3,3-dimethylpentyl acetate
The structure data file (SDF/MOL File) of 3,3-dimethylpentyl acetate is available for download in the SDF page of 3,3-dimethylpentyl acetate, which provides the information about the atoms, bonds, connectivity and coordinates of 3,3-dimethylpentyl acetate. The 3,3-dimethylpentyl acetate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3,3-dimethylpentyl acetate
The molecular formula of 3,3-dimethylpentyl acetate is available in chemical formula page of 3,3-dimethylpentyl acetate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 3,3-dimethylpentyl acetate
The molecular weight of 3,3-dimethylpentyl acetate is available in molecular weight page of 3,3-dimethylpentyl acetate, 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.
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Other names (synonyms) or registry numbers of 3,3-dimethylpentyl acetate
The 3,3-dimethylpentyl acetate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3,3-dimethylpentyl acetate including the various registry numbers, if available:
None available.
3,3-dimethylpentyl acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3,3-dimethylpentyl acetate? |
|---|
| C9H18O2 |
| How many atoms and what are the elements included the 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate structure? |
| 28 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the 3,3-dimethylpentyl acetate’s molecular weight? |
| 158.23802 g/mol |
| What’s the SMILES code of 3,3-dimethylpentyl acetate? |
| CCC(C)(C)CCOC(C)=O |
| What’s the InChI string of 3,3-dimethylpentyl acetate? |
| InChI=1S/C9H18O2/c1-5-9(3,4)6-7-11-8(2)10/h5-7H2,1-4H3 |
| What’s the InChIKey code of 3,3-dimethylpentyl acetate? |
| CVPAJBLEYVYQPI-UHFFFAOYSA-N |
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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).