Molecular Weight of Isobutyl valerate (C9H18O2)
Identification of Isobutyl valerate Chemical Compound
Chemical Formula | C9H18O2 |
---|---|
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 |
Molecular Weight Description
The Isobutyl valerate molecule consists of 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) - a total of 29 atom(s). The molecular weight of Isobutyl valerate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 158.23802 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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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, which provides the information on atoms, bonds, connectivity and coordinates of Isobutyl valerate. The Isobutyl valerate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Isobutyl valerate
The molecular structure image of Isobutyl valerate is available in chemical structure page of Isobutyl valerate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Isobutyl valerate and the chemical bonds that hold the atoms together.
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Chemical formula of Isobutyl valerate
The molecular formula of Isobutyl valerate is given in chemical formula page of Isobutyl valerate, 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 Isobutyl valerate
In addition to the molecular weight information, the structural information of Isobutyl valerate in a textual expression is available via InChi. The full standard InChI of Isobutyl valerate is given below:
InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3
It can provide a 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
It may allow easier web searches for Isobutyl valerate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Isobutyl valerate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Isobutyl valerate
There may be different names of the Isobutyl valerate compound depending on the various situations of industrial applications, which are given below including the registry numbers 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 formula of Isobutyl valerate? |
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C9H18O2 |
How many atoms and what are the elements in the Isobutyl valerate molecule? |
29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what types of bonds are 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 molar mass of Isobutyl valerate? |
158.23802 g/mol |
What’s the SMILES format of Isobutyl valerate? |
CCCCC(=O)OCC(C)C |
What’s the InChI format 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 string of Isobutyl valerate? |
ADNADZOSMJDVIS-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
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).