SDF/Mol File of 1,3-HEXADIENE (C6H10)
Identification of 1,3-HEXADIENE Chemical Compound
| Chemical Formula | C6H10 |
|---|---|
| Molecular Weight | 82.1436 g/mol |
| IUPAC Name | (3E)-hexa-1,3-diene |
| SMILES String | CCC=CC=C |
| InChI | InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+ |
| InChIKey | AHAREKHAZNPPMI-AATRIKPKSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,3-HEXADIENE 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 1,3-HEXADIENE 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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Search Another SDF·MOL File
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
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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 1,3-HEXADIENE Molecule
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Chemical structure of 1,3-HEXADIENE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3-HEXADIENE is available in chemical structure page of 1,3-HEXADIENE, 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 1,3-HEXADIENE
The molecular weight of 1,3-HEXADIENE is available in molecular weight page of 1,3-HEXADIENE, 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 1,3-HEXADIENE
The chemical formula of 1,3-HEXADIENE is given in chemical formula page of 1,3-HEXADIENE, 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 1,3-HEXADIENE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3-HEXADIENE is:
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+
It can provide a standard way to encode the molecular information of 1,3-HEXADIENE 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 1,3-HEXADIENE is:
InChIKey=AHAREKHAZNPPMI-AATRIKPKSA-N
The InChIKey may allow easier web searches for 1,3-HEXADIENE, but it needs to be linked to the full InChI to get back to the original structure of the 1,3-HEXADIENE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,3-HEXADIENE
The 1,3-HEXADIENE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3-HEXADIENE including the registry numbers are listed below, if available:
- trans-1,3-Hexadiene
- 1,3-HEXADIENE (TRANS)
- (E)-1,3-Hexadiene
- C2H5CH=CHCH=CH2
- cis,trans-Hexa-1,3-diene
- 1,3-HEXADIENE
- 1,3-Hexadiene,c&t
- 1,trans-3-hexadiene
- 1,3-Hexadiene, (E)-
- 20237-34-7
- 592-48-3
1,3-HEXADIENE Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,3-HEXADIENE formula? |
|---|
| C6H10 |
| How many atoms and what elements are included in the 1,3-HEXADIENE molecule? |
| 16 atom(s) - 10 Hydrogen atom(s) and 6 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,3-HEXADIENE structure? |
| 15 bond(s) - 5 non-H bond(s), 2 multiple bond(s), 2 rotatable bond(s), and 2 double bond(s) |
| What’s the 1,3-HEXADIENE’s molar mass? |
| 82.1436 g/mol |
| What’s the SMILES structure of 1,3-HEXADIENE? |
| CCC=CC=C |
| What’s the InChI code of 1,3-HEXADIENE? |
| InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+ |
| What’s the InChIKey format of 1,3-HEXADIENE? |
| AHAREKHAZNPPMI-AATRIKPKSA-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).