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SDF/Mol File of 6-Diethylaminohex-4-yn-1-ol (C10H19NO)

Identification of 6-Diethylaminohex-4-yn-1-ol Chemical Compound

2D chemical structure image of 6-Diethylaminohex-4-yn-1-ol
Chemical Formula C10H19NO
Molecular Weight 169.26396 g/mol
IUPAC Name 6-(diethylamino)hex-4-yn-1-ol
SMILES String CCN(CC)CC#CCCCO
InChI InChI=1S/C10H19NO/c1-3-11(4-2)9-7-5-6-8-10-12/h12H,3-4,6,8-10H2,1-2H3
InChIKey BLRHJMRQPOGFMJ-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 6-Diethylaminohex-4-yn-1-ol 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 6-Diethylaminohex-4-yn-1-ol 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.

3D chemical structure image of 6-Diethylaminohex-4-yn-1-ol
Ball-and-stick model of 6-Diethylaminohex-4-yn-1-ol

chemical table area

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  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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Additional Information for Identifying 6-Diethylaminohex-4-yn-1-ol Molecule

  • Chemical structure of 6-Diethylaminohex-4-yn-1-ol

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 6-Diethylaminohex-4-yn-1-ol is available in chemical structure page of 6-Diethylaminohex-4-yn-1-ol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 6-Diethylaminohex-4-yn-1-ol

    The molecular weight of 6-Diethylaminohex-4-yn-1-ol is available in molecular weight page of 6-Diethylaminohex-4-yn-1-ol, 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 6-Diethylaminohex-4-yn-1-ol

    The chemical formula of 6-Diethylaminohex-4-yn-1-ol is given in chemical formula page of 6-Diethylaminohex-4-yn-1-ol, 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 6-Diethylaminohex-4-yn-1-ol

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 6-Diethylaminohex-4-yn-1-ol is:

    InChI=1S/C10H19NO/c1-3-11(4-2)9-7-5-6-8-10-12/h12H,3-4,6,8-10H2,1-2H3

    It can provide a standard way to encode the molecular information of 6-Diethylaminohex-4-yn-1-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 6-Diethylaminohex-4-yn-1-ol is:

    InChIKey=BLRHJMRQPOGFMJ-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 6-Diethylaminohex-4-yn-1-ol, but it needs to be linked to the full InChI to get back to the original structure of the 6-Diethylaminohex-4-yn-1-ol since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 6-Diethylaminohex-4-yn-1-ol

    The 6-Diethylaminohex-4-yn-1-ol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 6-Diethylaminohex-4-yn-1-ol including the registry numbers are listed below, if available:

    • 16454-82-3
    • 4-Hexyn-1-ol, 6-(diethylamino)-
    • 6-Diethylaminohex-4-yn-1-ol

6-Diethylaminohex-4-yn-1-ol Identification Summary Frequently Asked Questions (FAQs)

What’s the 6-Diethylaminohex-4-yn-1-ol formula?
C10H19NO
How many atoms and what elements are included in the 6-Diethylaminohex-4-yn-1-ol molecule?
31 atom(s) - 19 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 6-Diethylaminohex-4-yn-1-ol structure?
30 bond(s) - 11 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 triple bond(s), 1 tertiary amine(s) (aliphatic), 1 hydroxyl group(s), and 1 primary alcohol(s)
What’s the 6-Diethylaminohex-4-yn-1-ol’s molar mass?
169.26396 g/mol
What’s the SMILES structure of 6-Diethylaminohex-4-yn-1-ol?
CCN(CC)CC#CCCCO
What’s the InChI code of 6-Diethylaminohex-4-yn-1-ol?
InChI=1S/C10H19NO/c1-3-11(4-2)9-7-5-6-8-10-12/h12H,3-4,6,8-10H2,1-2H3
What’s the InChIKey format of 6-Diethylaminohex-4-yn-1-ol?
BLRHJMRQPOGFMJ-UHFFFAOYSA-N

32 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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