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Structure of MESITYL OXIDE (C6H10O)

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2D chemical structure image of MESITYL OXIDE
Chemical Formula C6H10O
Molecular Weight 98.143 g/mol
IUPAC Name 4-methylpent-3-en-2-one
SMILES String CC(C)=CC(C)=O
InChI InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
InChIKey SHOJXDKTYKFBRD-UHFFFAOYSA-N
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Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The MESITYL OXIDE molecule contains a total of 16 bond(s). There are 6 non-H bond(s), 2 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), and 1 ketone(s) (aliphatic). Images of the chemical structure of MESITYL OXIDE are given below:

2D chemical structure image of MESITYL OXIDE
2-dimensional (2D) chemical structure image of MESITYL OXIDE
3D chemical structure image of MESITYL OXIDE
3-dimensional (3D) chemical structure image of MESITYL OXIDE

The 2D chemical structure image of MESITYL OXIDE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of MESITYL OXIDE 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 MESITYL OXIDE 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 MESITYL OXIDE. Download structure data file (SDF/MOL) file of this compound.


Interactive 3D Visualization

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

The MESITYL OXIDE 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 MESITYL OXIDE 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 MESITYL OXIDE 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 an image file.


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Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Additional Information for Identifying MESITYL OXIDE Molecule

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

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

  • Structure Data File (SDF/MOL File) of MESITYL OXIDE

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

  • Chemical formula of MESITYL OXIDE

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

  • Molecular weight of MESITYL OXIDE

    The molecular weight of MESITYL OXIDE is available in molecular weight page of MESITYL OXIDE, 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 MESITYL OXIDE

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

    • BBV-42302870
    • Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%
    • Mesityl oxide, technical, 90%, remainder 4-methyl-4-penten-2-one 100ml
    • Mesityl oxide, European Pharmacopoeia (EP) Reference Standard
    • 4-Methyl-3-penten-2-one, analytical reference material
    • S14-1428
    • Q-201356
    • Mesityl oxide, mixture of alpha- and beta-isomers
    • A807813
    • 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE
    • Mesityl Oxide, pharmaceutical secondary standard
    • Mesityl oxide [UN1229] [Flammable liquid]
    • Mesityl oxide [UN1229] [Flammable liquid]
    • M1340
    • M0069
    • 4-Methyl-3-penten-2-on(DUTCH, GERMAN)
    • UN 1229
    • RTR-005373
    • 77LAC84669
    • Mesityl oxide, technical grade, 90%
    • MFCD00008900
    • LMFA12000030
    • ANW-41508
    • 7471AF
    • 4-Methyl-3-penten-2-one, 90%
    • (CH3)2C=CHC(=O)CH3
    • Jsp002461
    • 3-Penten-2-one,4-methyl-
    • 4-methyl-pent-3-en-2-one
    • 2-methylpent-2-en-4-one
    • CAS-141-79-7
    • 4-Methyl-3-penten-2-one, 9CI
    • 4-Methyl-3-penten-2-on [Dutch, German]
    • 2-Methyl-2-penten-4-one
    • EPA Pesticide Chemical Code 052401
    • 4-Metil-3-penten-2-one [Italian]
    • FEMA No. 3368
    • Ossido di mesitile [Italian]
    • 4-Methyl-3-pentene-2-one
    • Oxyde de mesityle [French]
    • 4-Methyl-3-penten-2-on
    • FEMA Number 3368
    • 2,2-Dimethylvinyl methyl ketone
    • Caswell No. 547
    • Mesityloxyde [Dutch]
    • Mesityloxid [German]
    • 2-Methyl-4-oxo-2-pentene
    • 4-Metil-3-penten-2-one
    • 2-Methyl-2-pentenone-4
    • Methyl 2,2-dimethylvinyl ketone
    • Methyl 2-methyl-1-propenyl ketone
    • Ossido di mesitile
    • Oxyde de mesityle
    • Isopropylidene acetone
    • 3-Isohexen-2-one
    • Mesityloxid
    • Acetone, isopropylidene-
    • Mesityloxyde
    • Isopropylideneacetone
    • Isobutenyl methyl ketone
    • 3-Penten-2-one, 4-methyl-
    • Methyl isobutenyl ketone
    • 4-Methyl-3-penten-2-one
    • 141-79-7
    • MESITYL OXIDE

MESITYL OXIDE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of MESITYL OXIDE?
C6H10O
How many atoms and what are the elements included the MESITYL OXIDE molecule?
17 atom(s) - 10 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the MESITYL OXIDE structure?
16 bond(s) - 6 non-H bond(s), 2 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), and 1 ketone(s) (aliphatic)
What’s the MESITYL OXIDE’s molecular weight?
98.143 g/mol
What’s the SMILES code of MESITYL OXIDE?
CC(C)=CC(C)=O
What’s the InChI string of MESITYL OXIDE?
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
What’s the InChIKey code of MESITYL OXIDE?
SHOJXDKTYKFBRD-UHFFFAOYSA-N