Download Structure Data File(SDF/Mol File) of 2-Hexylphenol (C12H18O)
Identification of 2-Hexylphenol Chemical Compound
|Molecular Weight||178.27072 g/mol|
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.
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.
Additional Information for Identifying 2-Hexylphenol Molecule
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.
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.
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:
- Phenol, 2-hexyl-
- PHENOL, o-HEXYL-
- Phenol, 2-hexyl- (9CI)
2-Hexylphenol Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-Hexylphenol formula?C12H18O
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?CCCCCCc1ccccc1O
What’s the InChI code 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 format of 2-Hexylphenol?ABMULKFGWTYIIK-UHFFFAOYSA-N