Formula of BUTYL DECANOATE (C14H28O2)
Identification of BUTYL DECANOATE Chemical Compound
| Chemical Formula | C14H28O2 |
|---|---|
| Molecular Weight | 228.37092 g/mol |
| IUPAC Name | butyl decanoate |
| SMILES String | CCCCCCCCCC(=O)OCCCC |
| InChI | InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3 |
| InChIKey | ZRNCNTSXSYXHOW-UHFFFAOYSA-N |
Chemical Formula Description
The BUTYL DECANOATE molecule contains a total of 44 atom(s). There are 28 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of BUTYL DECANOATE can therefore be written as:
C14H28O2
The chemical formula of BUTYL DECANOATE 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 BUTYL DECANOATE Molecule
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Structure Data File (SDF/MOL File) of BUTYL DECANOATE
The structure data file (SDF/MOL File) of BUTYL DECANOATE is available for download in the SDF page of BUTYL DECANOATE providing the information about the atoms, bonds, connectivity and coordinates of BUTYL DECANOATE, which is not completely available in the chemical formula representation. The BUTYL DECANOATE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of BUTYL DECANOATE
The chemical structure image of BUTYL DECANOATE is available in chemical structure page of BUTYL DECANOATE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of BUTYL DECANOATE and the chemical bonds that hold the atoms together.
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Molecular weight of BUTYL DECANOATE
The molecular weight of BUTYL DECANOATE is available in molecular weight page of BUTYL DECANOATE, 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 BUTYL DECANOATE.
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InChI (IUPAC International Chemical Identifier) information of BUTYL DECANOATE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of BUTYL DECANOATE is:
InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3
It can provide a standard way to encode the molecular information of BUTYL DECANOATE 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 BUTYL DECANOATE is:
InChIKey=ZRNCNTSXSYXHOW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for BUTYL DECANOATE, but it needs to be linked to the full InChI to get back to the original structure of the BUTYL DECANOATE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of BUTYL DECANOATE
The BUTYL DECANOATE compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of BUTYL DECANOATE including the registry numbers is given below, if available:
- J-018049
- D0020
- 64W3201R25
- MFCD00053823
- Butyl decanoate, analytical standard
- Butyl decanoate, >=98.0%
- Decanoic Acid Butyl Ester
- Decanoic acid, butylester
- BUTYLCAPRATE
- n-Butyl n-decanoate
- n-butyl decanoate
- Butyl=decanoate
- n-Capric acid n-butyl ester
- Decanoic acid, butyl ester
- 30673-36-0
- Butyl caprate
- ANW-26939
BUTYL DECANOATE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of BUTYL DECANOATE? |
|---|
| C14H28O2 |
| How many atoms and what are they in the BUTYL DECANOATE structure? |
| 44 atom(s) - 28 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the BUTYL DECANOATE structure? |
| 43 bond(s) - 15 non-H bond(s), 1 multiple bond(s), 12 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the molecular weight of BUTYL DECANOATE? |
| 228.37092 g/mol |
| What’s the SMILES string of BUTYL DECANOATE? |
| CCCCCCCCCC(=O)OCCCC |
| What’s the InChI of BUTYL DECANOATE? |
| InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3 |
| What’s the InChIKey of BUTYL DECANOATE? |
| ZRNCNTSXSYXHOW-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).