SDF/Mol File of 1,2-bis(1-methylethenyl)benzene (C12H14)
Identification of 1,2-bis(1-methylethenyl)benzene Chemical Compound
| Chemical Formula | C12H14 |
|---|---|
| Molecular Weight | 158.23956 g/mol |
| IUPAC Name | 1,2-bis(prop-1-en-2-yl)benzene |
| SMILES String | CC(=C)c1ccccc1C(C)=C |
| InChI | InChI=1S/C12H14/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1,3H2,2,4H3 |
| InChIKey | HIACAHMKXQESOV-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,2-bis(1-methylethenyl)benzene 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 1,2-bis(1-methylethenyl)benzene 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1,2-bis(1-methylethenyl)benzene Molecule
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Chemical structure of 1,2-bis(1-methylethenyl)benzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,2-bis(1-methylethenyl)benzene is available in chemical structure page of 1,2-bis(1-methylethenyl)benzene, 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 1,2-bis(1-methylethenyl)benzene
The molecular weight of 1,2-bis(1-methylethenyl)benzene is available in molecular weight page of 1,2-bis(1-methylethenyl)benzene, 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 1,2-bis(1-methylethenyl)benzene
The chemical formula of 1,2-bis(1-methylethenyl)benzene is given in chemical formula page of 1,2-bis(1-methylethenyl)benzene, 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 1,2-bis(1-methylethenyl)benzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,2-bis(1-methylethenyl)benzene is:
InChI=1S/C12H14/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1,3H2,2,4H3
It can provide a standard way to encode the molecular information of 1,2-bis(1-methylethenyl)benzene 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 1,2-bis(1-methylethenyl)benzene is:
InChIKey=HIACAHMKXQESOV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,2-bis(1-methylethenyl)benzene, but it needs to be linked to the full InChI to get back to the original structure of the 1,2-bis(1-methylethenyl)benzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,2-bis(1-methylethenyl)benzene
The 1,2-bis(1-methylethenyl)benzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,2-bis(1-methylethenyl)benzene including the registry numbers are listed below, if available:
- 27342-70-7
- 1,2-diisopropenylbenzene
- 1,2-Bis(1-methylethenyl)-benzene
- diisopropenylbenzene
- 1,2-bis(1-methylethenyl)benzene
1,2-bis(1-methylethenyl)benzene Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,2-bis(1-methylethenyl)benzene formula? |
|---|
| C12H14 |
| How many atoms and what elements are included in the 1,2-bis(1-methylethenyl)benzene molecule? |
| 26 atom(s) - 14 Hydrogen atom(s) and 12 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,2-bis(1-methylethenyl)benzene structure? |
| 26 bond(s) - 12 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), and 1 six-membered ring(s) |
| What’s the 1,2-bis(1-methylethenyl)benzene’s molar mass? |
| 158.23956 g/mol |
| What’s the SMILES structure of 1,2-bis(1-methylethenyl)benzene? |
| CC(=C)c1ccccc1C(C)=C |
| What’s the InChI code of 1,2-bis(1-methylethenyl)benzene? |
| InChI=1S/C12H14/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1,3H2,2,4H3 |
| What’s the InChIKey format of 1,2-bis(1-methylethenyl)benzene? |
| HIACAHMKXQESOV-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).