SDF/Mol File of 1,4-dibutoxybutane (C12H26O2)
Identification of 1,4-dibutoxybutane Chemical Compound
| Chemical Formula | C12H26O2 |
|---|---|
| Molecular Weight | 202.33364 g/mol |
| IUPAC Name | 1,4-dibutoxybutane |
| SMILES String | CCCCOCCCCOCCCC |
| InChI | InChI=1S/C12H26O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-12H2,1-2H3 |
| InChIKey | RWRVHUGUGAVJTL-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,4-dibutoxybutane 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 1,4-dibutoxybutane 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.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1,4-dibutoxybutane Molecule
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Chemical structure of 1,4-dibutoxybutane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,4-dibutoxybutane is available in chemical structure page of 1,4-dibutoxybutane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 1,4-dibutoxybutane
The molecular weight of 1,4-dibutoxybutane is available in molecular weight page of 1,4-dibutoxybutane, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 1,4-dibutoxybutane
The chemical formula of 1,4-dibutoxybutane is given in chemical formula page of 1,4-dibutoxybutane, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 1,4-dibutoxybutane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,4-dibutoxybutane is:
InChI=1S/C12H26O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-12H2,1-2H3
It can provide a standard way to encode the molecular information of 1,4-dibutoxybutane 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 1,4-dibutoxybutane is:
InChIKey=RWRVHUGUGAVJTL-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,4-dibutoxybutane, but it needs to be linked to the full InChI to get back to the original structure of the 1,4-dibutoxybutane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,4-dibutoxybutane
The 1,4-dibutoxybutane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,4-dibutoxybutane including the registry numbers are listed below, if available:
- KST-1B5094
- AR-1B7695
- 4161-40-4
1,4-dibutoxybutane Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,4-dibutoxybutane formula? |
|---|
| C12H26O2 |
| How many atoms and what elements are included in the 1,4-dibutoxybutane molecule? |
| 40 atom(s) - 26 Hydrogen atom(s), 12 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,4-dibutoxybutane structure? |
| 39 bond(s) - 13 non-H bond(s), 11 rotatable bond(s), and 2 ether(s) (aliphatic) |
| What’s the 1,4-dibutoxybutane’s molar mass? |
| 202.33364 g/mol |
| What’s the SMILES structure of 1,4-dibutoxybutane? |
| CCCCOCCCCOCCCC |
| What’s the InChI code of 1,4-dibutoxybutane? |
| InChI=1S/C12H26O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-12H2,1-2H3 |
| What’s the InChIKey format of 1,4-dibutoxybutane? |
| RWRVHUGUGAVJTL-UHFFFAOYSA-N |
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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).