Formula of METHYLCYCLOOCTANE (C9H18)
Identification of METHYLCYCLOOCTANE Chemical Compound
| Chemical Formula | C9H18 |
|---|---|
| Molecular Weight | 126.23922 g/mol |
| IUPAC Name | methylcyclooctane |
| SMILES String | CC1CCCCCCC1 |
| InChI | InChI=1S/C9H18/c1-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3 |
| InChIKey | POCNHGFJLGYFIK-UHFFFAOYSA-N |
Chemical Formula Description
The METHYLCYCLOOCTANE molecule contains a total of 27 atom(s). There are 18 Hydrogen atom(s) and 9 Carbon atom(s). A chemical formula of METHYLCYCLOOCTANE can therefore be written as:
C9H18
The chemical formula of METHYLCYCLOOCTANE shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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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 METHYLCYCLOOCTANE Molecule
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Structure Data File (SDF/MOL File) of METHYLCYCLOOCTANE
The structure data file (SDF/MOL File) of METHYLCYCLOOCTANE is available for download in the SDF page of METHYLCYCLOOCTANE providing the information about the atoms, bonds, connectivity and coordinates of METHYLCYCLOOCTANE, which is not completely available in the chemical formula representation. The METHYLCYCLOOCTANE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of METHYLCYCLOOCTANE
The chemical structure image of METHYLCYCLOOCTANE is available in chemical structure page of METHYLCYCLOOCTANE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of METHYLCYCLOOCTANE and the chemical bonds that hold the atoms together.
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Molecular weight of METHYLCYCLOOCTANE
The molecular weight of METHYLCYCLOOCTANE is available in molecular weight page of METHYLCYCLOOCTANE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of METHYLCYCLOOCTANE.
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InChI (IUPAC International Chemical Identifier) information of METHYLCYCLOOCTANE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of METHYLCYCLOOCTANE is:
InChI=1S/C9H18/c1-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3
It can provide a standard way to encode the molecular information of METHYLCYCLOOCTANE to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of METHYLCYCLOOCTANE is:
InChIKey=POCNHGFJLGYFIK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for METHYLCYCLOOCTANE, but it needs to be linked to the full InChI to get back to the original structure of the METHYLCYCLOOCTANE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of METHYLCYCLOOCTANE
The METHYLCYCLOOCTANE compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of METHYLCYCLOOCTANE including the registry numbers is given below, if available:
- C-46842
- methyl cyclooctane
- 1502-38-1
- Cyclooctane, methyl-
METHYLCYCLOOCTANE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of METHYLCYCLOOCTANE? |
|---|
| C9H18 |
| How many atoms and what are they in the METHYLCYCLOOCTANE structure? |
| 27 atom(s) - 18 Hydrogen atom(s) and 9 Carbon atom(s) |
| How many chemical bonds and what are they in the METHYLCYCLOOCTANE structure? |
| 27 bond(s) - 9 non-H bond(s) and 1 eight-membered ring(s) |
| What’s the molecular weight of METHYLCYCLOOCTANE? |
| 126.23922 g/mol |
| What’s the SMILES string of METHYLCYCLOOCTANE? |
| CC1CCCCCCC1 |
| What’s the InChI of METHYLCYCLOOCTANE? |
| InChI=1S/C9H18/c1-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3 |
| What’s the InChIKey of METHYLCYCLOOCTANE? |
| POCNHGFJLGYFIK-UHFFFAOYSA-N |
1422
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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).