Home Chemical Formula Isobutyl valerate

Chemical Formula of Isobutyl valerate (C9H18O2)

Identification of Isobutyl valerate Chemical Compound

2D chemical structure image of Isobutyl valerate
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

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.

Ball-and-stick model of Isobutyl valerate
Ball-and-stick model of Isobutyl valerate

Additional Information for Identifying Isobutyl valerate Molecule

  • Structure Data File (SDF) of Isobutyl valerate

    The structure data file (SDF) 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.

  • 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.

  • 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.

  • 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.

  • 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:

    • Isobutyl valerate
    • 10588-10-0
    • Pentanoic acid, 2-methylpropyl ester
    • Isobutyl pentanoate
    • Valeric acid, isobutyl ester
    • iso-Butyl Valerate
    • 2-methylpropyl pentanoate
    • 9N1Y3169HV
    • Isobutyl n-valerate
    • Isobutyl valerinate
    • 2-Methylpropyl valerate
    • 2-Methyl-1-propyl n-valerate
    • Pentanoic acid,2-methylpropyl Ester

Isobutyl valerate Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of Isobutyl valerate?

    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: Mol-Instincts Chemical Database, Predicted on Quantum.
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