Home Chemical Formula 2-METHYL-2-HEPTANOL

Chemical Formula 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

Chemical Formula Description

The 2-METHYL-2-HEPTANOL molecule contains a total of 27 atom(s). There are 18 Hydrogen atom(s), 8 Carbon atom(s) and 1 Oxygen atom(s). A chemical formula of 2-METHYL-2-HEPTANOL can therefore be written as:

C8H18O

The chemical formula of 2-METHYL-2-HEPTANOL shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

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

  • Structure Data File (SDF) of 2-METHYL-2-HEPTANOL

    The structure data file (SDF) of 2-METHYL-2-HEPTANOL is available for download in the SDF page of 2-METHYL-2-HEPTANOL providing the information about the atoms, bonds, connectivity and coordinates of 2-METHYL-2-HEPTANOL, which is not completely available in the chemical formula representation. The 2-METHYL-2-HEPTANOL structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of 2-METHYL-2-HEPTANOL

    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 in the chemical formula of 2-METHYL-2-HEPTANOL 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 2-METHYL-2-HEPTANOL.

  • InChI (IUPAC International Chemical Identifier) information of 2-METHYL-2-HEPTANOL

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-METHYL-2-HEPTANOL including the registry numbers is given 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 chemical formula of 2-METHYL-2-HEPTANOL?

    C8H18O
  • How many atoms and what are they in the 2-METHYL-2-HEPTANOL structure?

    27 atom(s) – 18 Hydrogen atom(s), 8 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what are they 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 molecular weight of 2-METHYL-2-HEPTANOL?

    130.22792 g/mol
  • What’s the SMILES string of 2-METHYL-2-HEPTANOL?

    CCCCCC(C)(C)O
  • What’s the InChI 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 of 2-METHYL-2-HEPTANOL?

    ACBMYYVZWKYLIP-UHFFFAOYSA-N

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