Home SDF/Mol File 2-Hexylphenol

SDF/Mol File 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

Structure Data File (SDF/MOL File) Description

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

Additional Information for Identifying 2-Hexylphenol Molecule

  • Chemical structure of 2-Hexylphenol

    By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of 2-Hexylphenol

    The chemical formula of 2-Hexylphenol is given in chemical formula page of 2-Hexylphenol, 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-Hexylphenol

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


    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:


    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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Hexylphenol including the registry numbers are listed 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 2-Hexylphenol formula?
How many atoms and what elements are included in the 2-Hexylphenol molecule?
31 atom(s) – 18 Hydrogen atom(s), 12 Carbon atom(s) and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are 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 2-Hexylphenol’s molar mass?
178.27072 g/mol
What’s the SMILES structure of 2-Hexylphenol?
What’s the InChI code of 2-Hexylphenol?
What’s the InChIKey format of 2-Hexylphenol?

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