Home Chemical Structure Isobutyl valerate

Chemical Structure 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 Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Isobutyl valerate molecule contains a total of 28 bond(s). There are 10 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s) and 1 ester(s) (aliphatic).
Images of the chemical structure of Isobutyl valerate are given below:

2D chemical structure image of Isobutyl valerate
2-dimensional (2D) chemical structure image of Isobutyl valerate
3D chemical structure image of Isobutyl valerate
3-dimensional (3D) chemical structure image of Isobutyl valerate

The 2D chemical structure image of Isobutyl valerate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Isobutyl valerate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Isobutyl valerate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Isobutyl valerate.


An Interactive 3-dimensional (3D) Visualization of Isobutyl valerate

For a better understanding of the chemical structure, an interactive 3D visualization of Isobutyl valerate is provided here.

The Isobutyl valerate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Isobutyl valerate molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Isobutyl valerate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.


Additional Information for Identifying Isobutyl valerate Molecule

  • Other names (synonyms) or registry numbers of Isobutyl valerate

    The Isobutyl valerate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Isobutyl valerate including the various registry numbers, 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 the elements included 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 kind of bonds are included 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 Isobutyl valerate’s molecular weight?

    158.23802 g/mol
  • What’s the SMILES code of Isobutyl valerate?

    CCCCC(=O)OCC(C)C
  • What’s the InChI string 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 code of Isobutyl valerate?

    ADNADZOSMJDVIS-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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