Structure & Deep Data of 4-Methylvaleryl chloride (C6H11ClO)
Identification of 4-Methylvaleryl chloride Chemical Compound
| Chemical Formula | C6H11ClO |
|---|---|
| Molecular Weight | 134.60364 g/mol |
| IUPAC Name | 4-methylpentanoyl chloride |
| SMILES String | CC(C)CCC(Cl)=O |
| InChI | InChI=1S/C6H11ClO/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3 |
| InChIKey | SVWCVXFHTHCJJB-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 4-Methylvaleryl chloride molecule contains a total of 18 bond(s). There are 7 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 acyl halogenide(s) (aliphatic). Images of the chemical structure of 4-Methylvaleryl chloride are given below:
The 2D chemical structure image of 4-Methylvaleryl chloride is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Methylvaleryl chloride 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 4-Methylvaleryl chloride 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 4-Methylvaleryl chloride. 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 4-Methylvaleryl chloride is provided here.
The 4-Methylvaleryl chloride 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 4-Methylvaleryl chloride 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 4-Methylvaleryl chloride 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-Methylvaleryl chloride Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Methylvaleryl chloride
The SMILES string of 4-Methylvaleryl chloride is CC(C)CCC(Cl)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Methylvaleryl chloride.
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Structure Data File (SDF/MOL File) of 4-Methylvaleryl chloride
The structure data file (SDF/MOL File) of 4-Methylvaleryl chloride is available for download in the SDF page of 4-Methylvaleryl chloride, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Methylvaleryl chloride. The 4-Methylvaleryl chloride structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Methylvaleryl chloride
The molecular formula of 4-Methylvaleryl chloride is available in chemical formula page of 4-Methylvaleryl chloride, 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 4-Methylvaleryl chloride
The molecular weight of 4-Methylvaleryl chloride is available in molecular weight page of 4-Methylvaleryl chloride, 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 4-Methylvaleryl chloride
The 4-Methylvaleryl chloride compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-Methylvaleryl chloride including the various registry numbers, if available:
- I14-11195
- J-515801
- EN300-69079
- M2287
- 4-Methylpentanoyl chloride, AldrichCPR
- MFCD00018814
- Pentanoyl chloride,4-methyl-
- gamma-methylvaleroyl chloride
- 4-methyl-pentanoyl chloride
- 4-methyl valeroyl chloride
- 4-Methylvaleroylchloride
- Isocapronyl chloride
- Isocaproyl chloride
- Pentanoyl chloride, 4-methyl-
- 4-Methylvaleroyl Chloride
- 38136-29-7
- 4-Methylvaleryl chloride
4-Methylvaleryl chloride Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 4-Methylvaleryl chloride? |
|---|
| C6H11ClO |
| How many atoms and what are the elements included the 4-Methylvaleryl chloride molecule? |
| 19 atom(s) - 11 Hydrogen atom(s), 6 Carbon atom(s), 1 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are included the 4-Methylvaleryl chloride structure? |
| 18 bond(s) - 7 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 acyl halogenide(s) (aliphatic) |
| What’s the 4-Methylvaleryl chloride’s molecular weight? |
| 134.60364 g/mol |
| What’s the SMILES code of 4-Methylvaleryl chloride? |
| CC(C)CCC(Cl)=O |
| What’s the InChI string of 4-Methylvaleryl chloride? |
| InChI=1S/C6H11ClO/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3 |
| What’s the InChIKey code of 4-Methylvaleryl chloride? |
| SVWCVXFHTHCJJB-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).