Home Chemical Formula 2-methyloct-3-en-2-ol

Chemical Formula of 2-methyloct-3-en-2-ol (C9H18O)

Identification of 2-methyloct-3-en-2-ol Chemical Compound

2D chemical structure image of 2-methyloct-3-en-2-ol
Chemical Formula C9H18O
Molecular Weight 142.23862 g/mol
IUPAC Name (3E)-2-methyloct-3-en-2-ol
SMILES String CCCCC=CC(C)(C)O
InChI InChI=1S/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3/b8-7+
InChIKey ACFQKNIZLQUKQA-BQYQJAHWSA-N

Chemical Formula Description

The 2-methyloct-3-en-2-ol molecule contains a total of 28 atom(s). There are 18 Hydrogen atom(s), 9 Carbon atom(s) and 1 Oxygen atom(s). A chemical formula of 2-methyloct-3-en-2-ol can therefore be written as:

C9H18O

The chemical formula of 2-methyloct-3-en-2-ol 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-methyloct-3-en-2-ol
Ball-and-stick model of 2-methyloct-3-en-2-ol

Additional Information for Identifying 2-methyloct-3-en-2-ol Molecule

  • Structure Data File (SDF) of 2-methyloct-3-en-2-ol

    The structure data file (SDF) of 2-methyloct-3-en-2-ol is available for download in the SDF page of 2-methyloct-3-en-2-ol providing the information about the atoms, bonds, connectivity and coordinates of 2-methyloct-3-en-2-ol, which is not completely available in the chemical formula representation. The 2-methyloct-3-en-2-ol structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of 2-methyloct-3-en-2-ol

    The chemical structure image of 2-methyloct-3-en-2-ol is available in chemical structure page of 2-methyloct-3-en-2-ol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 2-methyloct-3-en-2-ol and the chemical bonds that hold the atoms together.

  • Molecular weight of 2-methyloct-3-en-2-ol

    The molecular weight of 2-methyloct-3-en-2-ol is available in molecular weight page of 2-methyloct-3-en-2-ol, 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-methyloct-3-en-2-ol.

  • InChI (IUPAC International Chemical Identifier) information of 2-methyloct-3-en-2-ol

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-methyloct-3-en-2-ol is:

    InChI=1S/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3/b8-7+

    It can provide a standard way to encode the molecular information of 2-methyloct-3-en-2-ol 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-methyloct-3-en-2-ol is:

    InChIKey=ACFQKNIZLQUKQA-BQYQJAHWSA-N

    The InChIKey may allow easier web searches for 2-methyloct-3-en-2-ol, but it needs to be linked to the full InChI to get back to the original structure of the 2-methyloct-3-en-2-ol since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-methyloct-3-en-2-ol

    The 2-methyloct-3-en-2-ol compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-methyloct-3-en-2-ol including the registry numbers is given below, if available:

    • 18521-06-7
    • 2-methyloct-3-en-2-ol
    • 2-Methyl-3-octene-2-ol
    • (E)-2-methyloct-3-en-2-ol
    • (E)-2-methyl-oct-3-en-2-ol

2-methyloct-3-en-2-ol Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 2-methyloct-3-en-2-ol?

    C9H18O
  • How many atoms and what are they in the 2-methyloct-3-en-2-ol structure?

    28 atom(s) – 18 Hydrogen atom(s), 9 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what are they in the 2-methyloct-3-en-2-ol structure?

    27 bond(s) – 9 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 hydroxyl group(s) and 1 tertiary alcohol(s)
  • What’s the molecular weight of 2-methyloct-3-en-2-ol?

    142.23862 g/mol
  • What’s the SMILES string of 2-methyloct-3-en-2-ol?

    CCCCC=CC(C)(C)O
  • What’s the InChI of 2-methyloct-3-en-2-ol?

    InChI=1S/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3/b8-7+
  • What’s the InChIKey of 2-methyloct-3-en-2-ol?

    ACFQKNIZLQUKQA-BQYQJAHWSA-N

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