SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-methylphenyl butanoate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 3-methylphenyl butanoate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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 3-methylphenyl butanoate Molecule
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Chemical structure of 3-methylphenyl butanoate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 3-methylphenyl butanoate
The chemical formula of 3-methylphenyl butanoate is given in chemical formula page of 3-methylphenyl butanoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 3-methylphenyl butanoate
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-methylphenyl butanoate including the registry numbers are listed 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 3-methylphenyl butanoate formula? |
|---|
| C11H14O2 |
| How many atoms and what elements are included in the 3-methylphenyl butanoate molecule? |
| 27 atom(s) - 14 Hydrogen atom(s), 11 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are 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 3-methylphenyl butanoate’s molar mass? |
| 178.22766 g/mol |
| What’s the SMILES structure of 3-methylphenyl butanoate? |
| CCCC(=O)Oc1cccc(C)c1 |
| What’s the InChI code 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 format 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).