Structure & Deep Data of 2,3-DIISOPROPYLPHENOL (C12H18O)
Identification of 2,3-DIISOPROPYLPHENOL Chemical Compound
| Chemical Formula | C12H18O |
|---|---|
| Molecular Weight | 178.27072 g/mol |
| IUPAC Name | 2,3-bis(propan-2-yl)phenol |
| SMILES String | CC(C)c1cccc(O)c1C(C)C |
| InChI | InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(13)12(10)9(3)4/h5-9,13H,1-4H3 |
| InChIKey | ZEFOXNBIQIPHOP-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 2,3-DIISOPROPYLPHENOL molecule contains a total of 31 bond(s). There are 13 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 aromatic hydroxyl(s). Images of the chemical structure of 2,3-DIISOPROPYLPHENOL are given below:
The 2D chemical structure image of 2,3-DIISOPROPYLPHENOL is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 2,3-DIISOPROPYLPHENOL 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 2,3-DIISOPROPYLPHENOL 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 2,3-DIISOPROPYLPHENOL. 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 2,3-DIISOPROPYLPHENOL is provided here.
The 2,3-DIISOPROPYLPHENOL 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 2,3-DIISOPROPYLPHENOL 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 2,3-DIISOPROPYLPHENOL 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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- CAS #: 64-17-5
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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 2,3-DIISOPROPYLPHENOL Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 2,3-DIISOPROPYLPHENOL
The SMILES string of 2,3-DIISOPROPYLPHENOL is CC(C)c1cccc(O)c1C(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 2,3-DIISOPROPYLPHENOL.
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Structure Data File (SDF/MOL File) of 2,3-DIISOPROPYLPHENOL
The structure data file (SDF/MOL File) of 2,3-DIISOPROPYLPHENOL is available for download in the SDF page of 2,3-DIISOPROPYLPHENOL, which provides the information about the atoms, bonds, connectivity and coordinates of 2,3-DIISOPROPYLPHENOL. The 2,3-DIISOPROPYLPHENOL structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 2,3-DIISOPROPYLPHENOL
The molecular formula of 2,3-DIISOPROPYLPHENOL is available in chemical formula page of 2,3-DIISOPROPYLPHENOL, 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 2,3-DIISOPROPYLPHENOL
The molecular weight of 2,3-DIISOPROPYLPHENOL is available in molecular weight page of 2,3-DIISOPROPYLPHENOL, 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 2,3-DIISOPROPYLPHENOL
The 2,3-DIISOPROPYLPHENOL compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 2,3-DIISOPROPYLPHENOL including the various registry numbers, if available:
- Phenol,bis(1-methylethyl)-
- 51335-39-8
- 2,3-DIISOPROPYLPHENOL
2,3-DIISOPROPYLPHENOL Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 2,3-DIISOPROPYLPHENOL? |
|---|
| C12H18O |
| How many atoms and what are the elements included the 2,3-DIISOPROPYLPHENOL molecule? |
| 31 atom(s) - 18 Hydrogen atom(s), 12 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the 2,3-DIISOPROPYLPHENOL structure? |
| 31 bond(s) - 13 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 aromatic hydroxyl(s) |
| What’s the 2,3-DIISOPROPYLPHENOL’s molecular weight? |
| 178.27072 g/mol |
| What’s the SMILES code of 2,3-DIISOPROPYLPHENOL? |
| CC(C)c1cccc(O)c1C(C)C |
| What’s the InChI string of 2,3-DIISOPROPYLPHENOL? |
| InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(13)12(10)9(3)4/h5-9,13H,1-4H3 |
| What’s the InChIKey code of 2,3-DIISOPROPYLPHENOL? |
| ZEFOXNBIQIPHOP-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).