Formula of Isobutyl valerate (C9H18O2)
Identification of Isobutyl valerate Chemical Compound
Chemical Formula | C9H18O2 |
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Molecular Weight | 158.23802 g/mol |
IUPAC Name | 2-methylpropyl pentanoate |
SMILES String | CCCCC(=O)OCC(C)C |
InChI | InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3 |
InChIKey | ADNADZOSMJDVIS-UHFFFAOYSA-N |
Chemical Formula Description
The Isobutyl valerate molecule contains a total of 29 atom(s). There are 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Isobutyl valerate can therefore be written as:
C9H18O2
The chemical formula of Isobutyl valerate 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 Isobutyl valerate Molecule
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Structure Data File (SDF/MOL File) of Isobutyl valerate
The structure data file (SDF/MOL File) of Isobutyl valerate is available for download in the SDF page of Isobutyl valerate providing the information about the atoms, bonds, connectivity and coordinates of Isobutyl valerate, which is not completely available in the chemical formula representation. The Isobutyl valerate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Isobutyl valerate
The chemical structure image of Isobutyl valerate is available in chemical structure page of Isobutyl valerate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Isobutyl valerate and the chemical bonds that hold the atoms together.
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Molecular weight of Isobutyl valerate
The molecular weight of Isobutyl valerate is available in molecular weight page of Isobutyl valerate, 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 Isobutyl valerate.
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InChI (IUPAC International Chemical Identifier) information of Isobutyl valerate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Isobutyl valerate is:
InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3
It can provide a standard way to encode the molecular information of Isobutyl valerate 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 Isobutyl valerate is:
InChIKey=ADNADZOSMJDVIS-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Isobutyl valerate, but it needs to be linked to the full InChI to get back to the original structure of the Isobutyl valerate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Isobutyl valerate
The Isobutyl valerate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Isobutyl valerate including the registry numbers is given below, if available:
- Pentanoic acid,2-methylpropyl Ester
- 2-Methyl-1-propyl n-valerate
- 2-Methylpropyl valerate
- Isobutyl valerinate
- Isobutyl n-valerate
- 9N1Y3169HV
- iso-Butyl Valerate
- Valeric acid, isobutyl ester
- Isobutyl pentanoate
- Pentanoic acid, 2-methylpropyl ester
- 10588-10-0
- Isobutyl valerate
Isobutyl valerate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Isobutyl valerate? |
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C9H18O2 |
How many atoms and what are they in the Isobutyl valerate structure? |
29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what are they in the Isobutyl valerate structure? |
28 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
What’s the molecular weight of Isobutyl valerate? |
158.23802 g/mol |
What’s the SMILES string of Isobutyl valerate? |
CCCCC(=O)OCC(C)C |
What’s the InChI of Isobutyl valerate? |
InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3 |
What’s the InChIKey of Isobutyl valerate? |
ADNADZOSMJDVIS-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).