Download Structure Data File(SDF/Mol File) of 2-Methyl-4-heptanone (C8H16O)

Identification of 2-Methyl-4-heptanone Chemical Compound

2D chemical structure image of 2-Methyl-4-heptanone
Chemical Formula C8H16O
Molecular Weight 128.21204 g/mol
IUPAC Name 2-methylheptan-4-one
SMILES String CCCC(=O)CC(C)C
InChI InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChIKey AKRJXOYALOGLHQ-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 2-Methyl-4-heptanone is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-Methyl-4-heptanone molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of 2-Methyl-4-heptanone
Ball-and-stick model of 2-Methyl-4-heptanone

Additional Information for Identifying 2-Methyl-4-heptanone Molecule

  • Chemical structure of 2-Methyl-4-heptanone

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Methyl-4-heptanone is available in chemical structure page of 2-Methyl-4-heptanone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 2-Methyl-4-heptanone

    The molecular weight of 2-Methyl-4-heptanone is available in molecular weight page of 2-Methyl-4-heptanone, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of 2-Methyl-4-heptanone

    The chemical formula of 2-Methyl-4-heptanone is given in chemical formula page of 2-Methyl-4-heptanone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of 2-Methyl-4-heptanone

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Methyl-4-heptanone is:

    InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3

    It can provide a standard way to encode the molecular information of 2-Methyl-4-heptanone 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 2-Methyl-4-heptanone is:

    InChIKey=AKRJXOYALOGLHQ-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 2-Methyl-4-heptanone, but it needs to be linked to the full InChI to get back to the original structure of the 2-Methyl-4-heptanone since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-Methyl-4-heptanone

    The 2-Methyl-4-heptanone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Methyl-4-heptanone including the registry numbers are listed below, if available:

    • 2-Methyl-4-heptanone
    • 2-Methylheptan-4-one
    • 626-33-5
    • 4-Heptanone, 2-methyl-
    • Isobutyl propyl ketone
    • 2-methylheptan-4-on
    • ISOBUTYL n-PROPYL KETONE
    • ANW-34307
    • LMFA12000100
    • MFCD00027143
    • M0694
    • I14-101990
    • AR-1E3971
    • BBV-29350289
    • C-01152

2-Methyl-4-heptanone Identification Summary Frequently Asked Questions (FAQs)

  • What’s the 2-Methyl-4-heptanone formula?

    C8H16O
  • How many atoms and what elements are included in the 2-Methyl-4-heptanone molecule?

    25 atom(s) – 16 Hydrogen atom(s), 8 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the 2-Methyl-4-heptanone structure?

    24 bond(s) – 8 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s) and 1 ketone(s) (aliphatic)
  • What’s the 2-Methyl-4-heptanone’s molar mass?

    128.21204 g/mol
  • What’s the SMILES structure of 2-Methyl-4-heptanone?

    CCCC(=O)CC(C)C
  • What’s the InChI code of 2-Methyl-4-heptanone?

    InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
  • What’s the InChIKey format of 2-Methyl-4-heptanone?

    AKRJXOYALOGLHQ-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.