SDF/Mol File of Tert-Amylbenzene (C11H16)
Identification of Tert-Amylbenzene Chemical Compound
| Chemical Formula | C11H16 |
|---|---|
| Molecular Weight | 148.24474 g/mol |
| IUPAC Name | (2-methylbutan-2-yl)benzene |
| SMILES String | CCC(C)(C)c1ccccc1 |
| InChI | InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 |
| InChIKey | QHTJSSMHBLGUHV-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of tert-Amylbenzene 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 tert-Amylbenzene 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 Tert-Amylbenzene Molecule
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Chemical structure of tert-Amylbenzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of tert-Amylbenzene is available in chemical structure page of tert-Amylbenzene, 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 tert-Amylbenzene
The molecular weight of tert-Amylbenzene is available in molecular weight page of tert-Amylbenzene, 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 tert-Amylbenzene
The chemical formula of tert-Amylbenzene is given in chemical formula page of tert-Amylbenzene, 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 tert-Amylbenzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of tert-Amylbenzene is:
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
It can provide a standard way to encode the molecular information of tert-Amylbenzene 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 tert-Amylbenzene is:
InChIKey=QHTJSSMHBLGUHV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for tert-Amylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the tert-Amylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of tert-Amylbenzene
The tert-Amylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of tert-Amylbenzene including the registry numbers are listed below, if available:
- C-02665
- EN300-90224
- tert-Amylbenzene, >=99%, H2O <100 ppm, acid <200 ppm
- W-107617
- I01-0860
- A814609
- A0751
- 4CH-007705
- MFCD00015187
- ANW-24106
- 0523AB
- BUTYL, 3-METHYL-3-PHENYL-
- Jsp004189
- Benzene,1-dimethylpropyl)-
- 2-Phenyl-2-methyl butane
- 1,1-dimethylpropylbenzene
- 2-methylbutan-2-ylbenzene
- 2-Phenyl-2-methylbutane
- Benzene, (1,1-dimethylpropyl)-
- Benzene, tert-pentyl-
- (1,1-DIMETHYLPROPYL)BENZENE
- 2-Methyl-2-phenylbutane
- 2049-95-8
- tert-Pentylbenzene
- tert-Amylbenzene
- t-amylbenzene
Tert-Amylbenzene Identification Summary Frequently Asked Questions (FAQs)
| What’s the tert-Amylbenzene formula? |
|---|
| C11H16 |
| How many atoms and what elements are included in the tert-Amylbenzene molecule? |
| 27 atom(s) - 16 Hydrogen atom(s) and 11 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the tert-Amylbenzene structure? |
| 27 bond(s) - 11 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 6 aromatic bond(s), and 1 six-membered ring(s) |
| What’s the tert-Amylbenzene’s molar mass? |
| 148.24474 g/mol |
| What’s the SMILES structure of tert-Amylbenzene? |
| CCC(C)(C)c1ccccc1 |
| What’s the InChI code of tert-Amylbenzene? |
| InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 |
| What’s the InChIKey format of tert-Amylbenzene? |
| QHTJSSMHBLGUHV-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).