Formula of 3-methylphenyl butanoate (C11H14O2)
Identification of 3-methylphenyl butanoate Chemical Compound
| Chemical Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.22766 g/mol |
| IUPAC Name | 3-methylphenyl butanoate |
| SMILES String | CCCC(=O)Oc1cccc(C)c1 |
| InChI | InChI=1S/C11H14O2/c1-3-5-11(12)13-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3 |
| InChIKey | GYQSJJGXMUTZPU-UHFFFAOYSA-N |
Chemical Formula Description
The 3-methylphenyl butanoate molecule contains a total of 27 atom(s). There are 14 Hydrogen atom(s), 11 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of 3-methylphenyl butanoate can therefore be written as:
C11H14O2
The chemical formula of 3-methylphenyl butanoate 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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Additional Information for Identifying 3-methylphenyl butanoate Molecule
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Structure Data File (SDF/MOL File) of 3-methylphenyl butanoate
The structure data file (SDF/MOL File) of 3-methylphenyl butanoate is available for download in the SDF page of 3-methylphenyl butanoate providing the information about the atoms, bonds, connectivity and coordinates of 3-methylphenyl butanoate, which is not completely available in the chemical formula representation. The 3-methylphenyl butanoate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-methylphenyl butanoate
The chemical structure image of 3-methylphenyl butanoate is available in chemical structure page of 3-methylphenyl butanoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3-methylphenyl butanoate and the chemical bonds that hold the atoms together.
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Molecular weight of 3-methylphenyl butanoate
The molecular weight of 3-methylphenyl butanoate is available in molecular weight page of 3-methylphenyl butanoate, 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 3-methylphenyl butanoate.
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InChI (IUPAC International Chemical Identifier) information of 3-methylphenyl butanoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-methylphenyl butanoate is:
InChI=1S/C11H14O2/c1-3-5-11(12)13-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
It can provide a standard way to encode the molecular information of 3-methylphenyl butanoate 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 3-methylphenyl butanoate is:
InChIKey=GYQSJJGXMUTZPU-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-methylphenyl butanoate, but it needs to be linked to the full InChI to get back to the original structure of the 3-methylphenyl butanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-methylphenyl butanoate
The 3-methylphenyl butanoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-methylphenyl butanoate including the registry numbers is given below, if available:
- Butyric acid, 3-methylphenyl ester
- 3-Methylphenyl butyrate #
- (3-methylphenyl)butanoate
- m-tolyl butyrate
- (3-methylphenyl) butanoate
- 7476-80-4
- Butanoic acid, 3-methylphenyl ester
- m-Cresyl butanoate
- Butyric acid, m-tolyl ester
3-methylphenyl butanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-methylphenyl butanoate? |
|---|
| C11H14O2 |
| How many atoms and what are they in the 3-methylphenyl butanoate structure? |
| 27 atom(s) - 14 Hydrogen atom(s), 11 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the 3-methylphenyl butanoate structure? |
| 27 bond(s) - 13 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), and 1 ester(s) (aliphatic) |
| What’s the molecular weight of 3-methylphenyl butanoate? |
| 178.22766 g/mol |
| What’s the SMILES string of 3-methylphenyl butanoate? |
| CCCC(=O)Oc1cccc(C)c1 |
| What’s the InChI of 3-methylphenyl butanoate? |
| InChI=1S/C11H14O2/c1-3-5-11(12)13-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3 |
| What’s the InChIKey of 3-methylphenyl butanoate? |
| GYQSJJGXMUTZPU-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).