Home SDF/Mol File 1,3-HEXADIENE

SDF/Mol File of 1,3-HEXADIENE (C6H10)

Identification of 1,3-HEXADIENE Chemical Compound

2D chemical structure image of 1,3-HEXADIENE
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.

Ball-and-stick model of 1,3-HEXADIENE
Ball-and-stick model of 1,3-HEXADIENE

Additional Information for Identifying 1,3-HEXADIENE Molecule

  • 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.

  • 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.

  • 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.

  • 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.

  • 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:

    • 1,3-HEXADIENE
    • trans-1,3-Hexadiene
    • 592-48-3
    • (E)-1,3-Hexadiene
    • C2H5CH=CHCH=CH2
    • 1,3-Hexadiene,c&t
    • (3E)-hexa-1,3-diene
    • GEO-01483
    • 1,3-Hexadiene(c,t)
    • 1,3-Hexadiene cis + trans
    • (3E)-1,3-Hexadiene #
    • 20237-34-7
    • cis,trans-Hexa-1,3-diene
    • 1,3-Hexadiene, (E)-
    • 1,3-Hexadiene, mixture of cis and trans
    • 1,trans-3-hexadiene
    • 1-ethyl-1,3-butadiene
    • 1,3-HEXADIENE (TRANS)
    • MFCD00009385
    • 1,3-Hexadiene (mixture of cis and trans)
    • 1,3-Hexadiene, mixture of cis and trans, 95%
    • I14-45568
    • (3E)-hexa-1,3-diene
    • 592-48-3
    • 20237-34-7
    • 1,3-Hexadiene, (E)-
    • 1,trans-3-hexadiene
    • 1,3-Hexadiene,c&t
    • 1,3-HEXADIENE
    • cis,trans-Hexa-1,3-diene
    • C2H5CH=CHCH=CH2
    • (E)-1,3-Hexadiene
    • 1,3-HEXADIENE (TRANS)
    • trans-1,3-Hexadiene

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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