Home Chemical Formula 2-Hexylphenol

Chemical Formula of 2-Hexylphenol (C12H18O)

Identification of 2-Hexylphenol Chemical Compound

2D chemical structure image of 2-Hexylphenol
Chemical Formula C12H18O
Molecular Weight 178.27072 g/mol
IUPAC Name 2-hexylphenol
SMILES String CCCCCCc1ccccc1O
InChI InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3
InChIKey ABMULKFGWTYIIK-UHFFFAOYSA-N

Chemical Formula Description

The 2-Hexylphenol molecule contains a total of 31 atom(s). There are 18 Hydrogen atom(s), 12 Carbon atom(s) and 1 Oxygen atom(s). A chemical formula of 2-Hexylphenol can therefore be written as:

C12H18O

The chemical formula of 2-Hexylphenol 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-Hexylphenol
Ball-and-stick model of 2-Hexylphenol

Additional Information for Identifying 2-Hexylphenol Molecule

  • Structure Data File (SDF) of 2-Hexylphenol

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

  • Chemical structure of 2-Hexylphenol

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

  • Molecular weight of 2-Hexylphenol

    The molecular weight of 2-Hexylphenol is available in molecular weight page of 2-Hexylphenol, 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-Hexylphenol.

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

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

    InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3

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

    InChIKey=ABMULKFGWTYIIK-UHFFFAOYSA-N

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

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

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

    • 2-Hexylphenol
    • o-Hexylphenol
    • Phenol, 2-hexyl-
    • PHENOL, o-HEXYL-
    • 3226-32-2
    • hexylphenol
    • 2-n-Hexylphenol
    • Phenol, 2-hexyl- (9CI)

2-Hexylphenol Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 2-Hexylphenol?

    C12H18O
  • How many atoms and what are they in the 2-Hexylphenol structure?

    31 atom(s) – 18 Hydrogen atom(s), 12 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what are they in the 2-Hexylphenol structure?

    31 bond(s) – 13 non-H bond(s), 6 multiple bond(s), 5 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 aromatic hydroxyl(s)
  • What’s the molecular weight of 2-Hexylphenol?

    178.27072 g/mol
  • What’s the SMILES string of 2-Hexylphenol?

    CCCCCCc1ccccc1O
  • What’s the InChI of 2-Hexylphenol?

    InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3
  • What’s the InChIKey of 2-Hexylphenol?

    ABMULKFGWTYIIK-UHFFFAOYSA-N

The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink “Mol-Instincts” to www.molinstincts.com.