Home SDF/Mol File 1-(pentyloxy)hexane

SDF/Mol File of 1-(pentyloxy)hexane (C11H24O)

Identification of 1-(pentyloxy)hexane Chemical Compound

2D chemical structure image of 1-(pentyloxy)hexane
Chemical Formula C11H24O
Molecular Weight 172.30766 g/mol
IUPAC Name 1-(pentyloxy)hexane
SMILES String CCCCCCOCCCCC
InChI InChI=1S/C11H24O/c1-3-5-7-9-11-12-10-8-6-4-2/h3-11H2,1-2H3
InChIKey ABMGECRLBPHGSD-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 1-(pentyloxy)hexane 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 1-(pentyloxy)hexane 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 1-(pentyloxy)hexane
Ball-and-stick model of 1-(pentyloxy)hexane

Additional Information for Identifying 1-(pentyloxy)hexane Molecule

  • Chemical structure of 1-(pentyloxy)hexane

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-(pentyloxy)hexane is available in chemical structure page of 1-(pentyloxy)hexane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 1-(pentyloxy)hexane

    The molecular weight of 1-(pentyloxy)hexane is available in molecular weight page of 1-(pentyloxy)hexane, 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 1-(pentyloxy)hexane

    The chemical formula of 1-(pentyloxy)hexane is given in chemical formula page of 1-(pentyloxy)hexane, 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 1-(pentyloxy)hexane

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-(pentyloxy)hexane is:

    InChI=1S/C11H24O/c1-3-5-7-9-11-12-10-8-6-4-2/h3-11H2,1-2H3

    It can provide a standard way to encode the molecular information of 1-(pentyloxy)hexane 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 1-(pentyloxy)hexane is:

    InChIKey=ABMGECRLBPHGSD-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 1-(pentyloxy)hexane, but it needs to be linked to the full InChI to get back to the original structure of the 1-(pentyloxy)hexane since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 1-(pentyloxy)hexane

    The 1-(pentyloxy)hexane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-(pentyloxy)hexane including the registry numbers are listed below, if available:

    • Hexane, 1-(pentyloxy)-
    • 1-pentoxyhexane
    • 32357-83-8
    • Ether, hexyl pentyl
    • hexylpentyl ether
    • 1-(Pentyloxy)hexane #
    • 1-(PENTYLOXY)HEXANE

1-(pentyloxy)hexane Identification Summary Frequently Asked Questions (FAQs)

What’s the 1-(pentyloxy)hexane formula?
C11H24O
How many atoms and what elements are included in the 1-(pentyloxy)hexane molecule?
36 atom(s) – 24 Hydrogen atom(s), 11 Carbon atom(s) and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 1-(pentyloxy)hexane structure?
35 bond(s) – 11 non-H bond(s), 9 rotatable bond(s) and 1 ether(s) (aliphatic)
What’s the 1-(pentyloxy)hexane’s molar mass?
172.30766 g/mol
What’s the SMILES structure of 1-(pentyloxy)hexane?
CCCCCCOCCCCC
What’s the InChI code of 1-(pentyloxy)hexane?
InChI=1S/C11H24O/c1-3-5-7-9-11-12-10-8-6-4-2/h3-11H2,1-2H3
What’s the InChIKey format of 1-(pentyloxy)hexane?
ABMGECRLBPHGSD-UHFFFAOYSA-N

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