Home SDF/Mol File 2-METHYL-2-HEPTANOL

SDF/Mol File of 2-METHYL-2-HEPTANOL (C8H18O)

Identification of 2-METHYL-2-HEPTANOL Chemical Compound

2D chemical structure image of 2-METHYL-2-HEPTANOL
Chemical Formula C8H18O
Molecular Weight 130.22792 g/mol
IUPAC Name 2-methylheptan-2-ol
SMILES String CCCCCC(C)(C)O
InChI InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3
InChIKey ACBMYYVZWKYLIP-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 2-METHYL-2-HEPTANOL 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-2-HEPTANOL 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-2-HEPTANOL
Ball-and-stick model of 2-METHYL-2-HEPTANOL

Additional Information for Identifying 2-METHYL-2-HEPTANOL Molecule

  • Chemical structure of 2-METHYL-2-HEPTANOL

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-METHYL-2-HEPTANOL is available in chemical structure page of 2-METHYL-2-HEPTANOL, 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-2-HEPTANOL

    The molecular weight of 2-METHYL-2-HEPTANOL is available in molecular weight page of 2-METHYL-2-HEPTANOL, 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-2-HEPTANOL

    The chemical formula of 2-METHYL-2-HEPTANOL is given in chemical formula page of 2-METHYL-2-HEPTANOL, 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-2-HEPTANOL

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-METHYL-2-HEPTANOL is:

    InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3

    It can provide a standard way to encode the molecular information of 2-METHYL-2-HEPTANOL 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-2-HEPTANOL is:

    InChIKey=ACBMYYVZWKYLIP-UHFFFAOYSA-N

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

  • Other names (synonyms) or registry numbers of 2-METHYL-2-HEPTANOL

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

    • 2-METHYL-2-HEPTANOL
    • 2-Methylheptan-2-ol
    • 2-Heptanol, 2-methyl-
    • 625-25-2
    • 2-hydroxy-2-methyl-heptane
    • 1,1-DIMETHYLHEXANOL
    • 1,1-DIMETHYLHEXANOL-1
    • 7992AF
    • ANW-34240
    • MFCD00021845
    • M0771

2-METHYL-2-HEPTANOL Identification Summary Frequently Asked Questions (FAQs)

What’s the 2-METHYL-2-HEPTANOL formula?
C8H18O
How many atoms and what elements are included in the 2-METHYL-2-HEPTANOL molecule?
27 atom(s) – 18 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-2-HEPTANOL structure?
26 bond(s) – 8 non-H bond(s), 4 rotatable bond(s), 1 hydroxyl group(s) and 1 tertiary alcohol(s)
What’s the 2-METHYL-2-HEPTANOL’s molar mass?
130.22792 g/mol
What’s the SMILES structure of 2-METHYL-2-HEPTANOL?
CCCCCC(C)(C)O
What’s the InChI code of 2-METHYL-2-HEPTANOL?
InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3
What’s the InChIKey format of 2-METHYL-2-HEPTANOL?
ACBMYYVZWKYLIP-UHFFFAOYSA-N

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