Structure & Deep Data of 2-(2,3-dimethylphenoxy)butanoyl chloride (C12H15ClO2)
Identification of 2-(2,3-dimethylphenoxy)butanoyl chloride Chemical Compound
Chemical Formula | C12H15ClO2 |
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Molecular Weight | 226.6993 g/mol |
IUPAC Name | 2-(2,3-dimethylphenoxy)butanoyl chloride |
SMILES String | CCC(Oc1cccc(C)c1C)C(Cl)=O |
InChI | InChI=1S/C12H15ClO2/c1-4-10(12(13)14)15-11-7-5-6-8(2)9(11)3/h5-7,10H,4H2,1-3H3 |
InChIKey | UYBKYPLGCSVSQS-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 2-(2,3-dimethylphenoxy)butanoyl chloride molecule contains a total of 30 bond(s). There are 15 non-H bond(s), 7 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 acyl halogenide(s) (aliphatic), and 1 ether(s) (aromatic). Images of the chemical structure of 2-(2,3-dimethylphenoxy)butanoyl chloride are given below:
The 2D chemical structure image of 2-(2,3-dimethylphenoxy)butanoyl chloride is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl chloride. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 2-(2,3-dimethylphenoxy)butanoyl chloride is provided here.
The 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl 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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Additional Information for Identifying 2-(2,3-dimethylphenoxy)butanoyl chloride Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 2-(2,3-dimethylphenoxy)butanoyl chloride
The SMILES string of 2-(2,3-dimethylphenoxy)butanoyl chloride is CCC(Oc1cccc(C)c1C)C(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 2-(2,3-dimethylphenoxy)butanoyl chloride.
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Structure Data File (SDF/MOL File) of 2-(2,3-dimethylphenoxy)butanoyl chloride
The structure data file (SDF/MOL File) of 2-(2,3-dimethylphenoxy)butanoyl chloride is available for download in the SDF page of 2-(2,3-dimethylphenoxy)butanoyl chloride, which provides the information about the atoms, bonds, connectivity and coordinates of 2-(2,3-dimethylphenoxy)butanoyl chloride. The 2-(2,3-dimethylphenoxy)butanoyl chloride structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 2-(2,3-dimethylphenoxy)butanoyl chloride
The molecular formula of 2-(2,3-dimethylphenoxy)butanoyl chloride is available in chemical formula page of 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl chloride
The molecular weight of 2-(2,3-dimethylphenoxy)butanoyl chloride is available in molecular weight page of 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl chloride
The 2-(2,3-dimethylphenoxy)butanoyl 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 2-(2,3-dimethylphenoxy)butanoyl chloride including the various registry numbers, if available:
- MFCD12197832
- ZX-AN010076
- Butanoyl chloride, 2-(2,3-dimethylphenoxy)-
- 833460-84-7
- 2-(2,3-Dimethyl-phenoxy)-butyryl chloride
2-(2,3-dimethylphenoxy)butanoyl chloride Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 2-(2,3-dimethylphenoxy)butanoyl chloride? |
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C12H15ClO2 |
How many atoms and what are the elements included the 2-(2,3-dimethylphenoxy)butanoyl chloride molecule? |
30 atom(s) - 15 Hydrogen atom(s), 12 Carbon atom(s), 2 Oxygen atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are included the 2-(2,3-dimethylphenoxy)butanoyl chloride structure? |
30 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 acyl halogenide(s) (aliphatic), and 1 ether(s) (aromatic) |
What’s the 2-(2,3-dimethylphenoxy)butanoyl chloride’s molecular weight? |
226.6993 g/mol |
What’s the SMILES code of 2-(2,3-dimethylphenoxy)butanoyl chloride? |
CCC(Oc1cccc(C)c1C)C(Cl)=O |
What’s the InChI string of 2-(2,3-dimethylphenoxy)butanoyl chloride? |
InChI=1S/C12H15ClO2/c1-4-10(12(13)14)15-11-7-5-6-8(2)9(11)3/h5-7,10H,4H2,1-3H3 |
What’s the InChIKey code of 2-(2,3-dimethylphenoxy)butanoyl chloride? |
UYBKYPLGCSVSQS-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).