Home Chemical Structure BENZYLACETONE

Chemical Structure of BENZYLACETONE (C10H12O)

Identification of BENZYLACETONE Chemical Compound

2D chemical structure image of BENZYLACETONE
Chemical Formula C10H12O
Molecular Weight 148.20168 g/mol
IUPAC Name 4-phenylbutan-2-one
SMILES String CC(=O)CCc1ccccc1
InChI InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey AKGGYBADQZYZPD-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 BENZYLACETONE molecule contains a total of 23 bond(s). There are 11 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 ketone(s) (aliphatic).
Images of the chemical structure of BENZYLACETONE are given below:

2D chemical structure image of BENZYLACETONE
2-dimensional (2D) chemical structure image of BENZYLACETONE
3D chemical structure image of BENZYLACETONE
3-dimensional (3D) chemical structure image of BENZYLACETONE

The 2D chemical structure image of BENZYLACETONE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of BENZYLACETONE 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 BENZYLACETONE 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 BENZYLACETONE.


An Interactive 3-dimensional (3D) Visualization of BENZYLACETONE

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

The BENZYLACETONE 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 BENZYLACETONE 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 BENZYLACETONE 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 BENZYLACETONE Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of BENZYLACETONE

    The SMILES string of BENZYLACETONE is CC(=O)CCc1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the BENZYLACETONE.

  • Structure Data File (SDF/MOL File) of BENZYLACETONE

    The structure data file (SDF/MOL File) of BENZYLACETONE is available for download in the SDF page of BENZYLACETONE, which provides the information about the atoms, bonds, connectivity and coordinates of BENZYLACETONE. The BENZYLACETONE structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of BENZYLACETONE

    The molecular formula of BENZYLACETONE is available in chemical formula page of BENZYLACETONE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of BENZYLACETONE

    The molecular weight of BENZYLACETONE is available in molecular weight page of BENZYLACETONE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

  • Other names (synonyms) or registry numbers of BENZYLACETONE

    The BENZYLACETONE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of BENZYLACETONE including the various registry numbers, if available:

    • BENZYLACETONE
    • 2550-26-7
    • 4-Phenylbutan-2-one
    • 4-Phenyl-2-butanone
    • 2-Butanone, 4-phenyl-
    • 1-Phenyl-3-butanone
    • Methyl phenethyl ketone
    • 4-Penylbutan-2-one
    • Benzyl acetone
    • Methyl 2-phenylethyl ketone
    • Phenethyl methyl ketone
    • Methyl phenylethyl ketone
    • beta-Phenylethyl methyl ketone
    • 4-Phenyl-butan-2-one
    • MFCD00008790
    • CAS-2550-26-7
    • 4-phenylbutanone
    • 1-phenylbutan-3-one
    • UZM5QH16YW
    • 2-Phenylethyl methyl ketone
    • 4-Phenyl-2-butanone, 98%
    • QSPL 147
    • Methyl (2-phenyl)-ethyl ketone
    • .beta.-Phenylethyl methyl ketone
    • HMS2270M10
    • ANW-25746
    • RTC-069524
    • 4-Phenyl-2-butanone, analytical standard
    • B0405
    • A25848
    • I01-1463
    • I14-7342
    • S01-0701
    • W-107235
    • F0001-0855
    • 1-Phenyl-3-butanone;2-Butanone, 4-phenyl-;4-Phenyl-2-butanoine
    • BBV-44213022
    • C-34736

BENZYLACETONE Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of BENZYLACETONE?

    C10H12O
  • How many atoms and what are the elements included the BENZYLACETONE molecule?

    23 atom(s) – 12 Hydrogen atom(s), 10 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are included the BENZYLACETONE structure?

    23 bond(s) – 11 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 ketone(s) (aliphatic)
  • What’s the BENZYLACETONE’s molecular weight?

    148.20168 g/mol
  • What’s the SMILES code of BENZYLACETONE?

    CC(=O)CCc1ccccc1
  • What’s the InChI string of BENZYLACETONE?

    InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
  • What’s the InChIKey code of BENZYLACETONE?

    AKGGYBADQZYZPD-UHFFFAOYSA-N

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