Formula of Beta methyl ionone (C14H22O)
Identification of Beta methyl ionone Chemical Compound
| Chemical Formula | C14H22O |
|---|---|
| Molecular Weight | 206.32388 g/mol |
| IUPAC Name | (1E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pent-1-en-3-one |
| SMILES String | CCC(=O)C=CC1=C(C)CCCC1(C)C |
| InChI | InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+ |
| InChIKey | LMWNGLDCJDIIBR-CMDGGOBGSA-N |
Chemical Formula Description
The beta methyl ionone molecule contains a total of 37 atom(s). There are 22 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of beta methyl ionone can therefore be written as:
C14H22O
The chemical formula of beta methyl ionone 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 Beta methyl ionone Molecule
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Structure Data File (SDF/MOL File) of beta methyl ionone
The structure data file (SDF/MOL File) of beta methyl ionone is available for download in the SDF page of beta methyl ionone providing the information about the atoms, bonds, connectivity and coordinates of beta methyl ionone, which is not completely available in the chemical formula representation. The beta methyl ionone structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of beta methyl ionone
The chemical structure image of beta methyl ionone is available in chemical structure page of beta methyl ionone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of beta methyl ionone and the chemical bonds that hold the atoms together.
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Molecular weight of beta methyl ionone
The molecular weight of beta methyl ionone is available in molecular weight page of beta methyl ionone, 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 beta methyl ionone.
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InChI (IUPAC International Chemical Identifier) information of beta methyl ionone
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of beta methyl ionone is:
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
It can provide a standard way to encode the molecular information of beta methyl ionone 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 beta methyl ionone is:
InChIKey=LMWNGLDCJDIIBR-CMDGGOBGSA-N
The InChIKey may allow easier web searches for beta methyl ionone, but it needs to be linked to the full InChI to get back to the original structure of the beta methyl ionone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of beta methyl ionone
The beta methyl ionone compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of beta methyl ionone including the registry numbers is given below, if available:
- 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one, monomethyl derivative
- 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, monomethyl deriv.
- beta-Methylionone
- beta-Iraldeine
- beta-Ionone, methyl-
- beta methyl ionone
- Methyl-beta-ionone
- FEMA No. 2712
- Cetone, beta-
- 5-(2,6,6-Trimethyl-1-cyclohexenyl)-4-penten-3-one
- 1-PENTEN-3-ONE, 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-
- 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
- 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one
- Methyl-.beta.-ionone
- .beta.-Methylionone
- .beta.-Iraldeine
- .beta.-Ionone, methyl-
- (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
- 1322-71-0
- 127-43-5
- 63429-28-7
- (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
Beta methyl ionone Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of beta methyl ionone? |
|---|
| C14H22O |
| How many atoms and what are they in the beta methyl ionone structure? |
| 37 atom(s) - 22 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what are they in the beta methyl ionone structure? |
| 37 bond(s) - 15 non-H bond(s), 3 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), 1 six-membered ring(s), and 1 ketone(s) (aliphatic) |
| What’s the molecular weight of beta methyl ionone? |
| 206.32388 g/mol |
| What’s the SMILES string of beta methyl ionone? |
| CCC(=O)C=CC1=C(C)CCCC1(C)C |
| What’s the InChI of beta methyl ionone? |
| InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+ |
| What’s the InChIKey of beta methyl ionone? |
| LMWNGLDCJDIIBR-CMDGGOBGSA-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).