SDF/Mol File of 2-hydroxy-alpha-methylstyrene (C9H10O)
Identification of 2-hydroxy-alpha-methylstyrene Chemical Compound
| Chemical Formula | C9H10O |
|---|---|
| Molecular Weight | 134.1751 g/mol |
| IUPAC Name | 2-(prop-1-en-2-yl)phenol |
| SMILES String | CC(=C)c1ccccc1O |
| InChI | InChI=1S/C9H10O/c1-7(2)8-5-3-4-6-9(8)10/h3-6,10H,1H2,2H3 |
| InChIKey | WUQYBSRMWWRFQH-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-hydroxy-alpha-methylstyrene 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 2-hydroxy-alpha-methylstyrene 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
Enter another compound to search for SDF·MOL file:
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-hydroxy-alpha-methylstyrene Molecule
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Chemical structure of 2-hydroxy-alpha-methylstyrene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-hydroxy-alpha-methylstyrene is available in chemical structure page of 2-hydroxy-alpha-methylstyrene, 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 2-hydroxy-alpha-methylstyrene
The molecular weight of 2-hydroxy-alpha-methylstyrene is available in molecular weight page of 2-hydroxy-alpha-methylstyrene, 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 2-hydroxy-alpha-methylstyrene
The chemical formula of 2-hydroxy-alpha-methylstyrene is given in chemical formula page of 2-hydroxy-alpha-methylstyrene, 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 2-hydroxy-alpha-methylstyrene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-hydroxy-alpha-methylstyrene is:
InChI=1S/C9H10O/c1-7(2)8-5-3-4-6-9(8)10/h3-6,10H,1H2,2H3
It can provide a standard way to encode the molecular information of 2-hydroxy-alpha-methylstyrene 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 2-hydroxy-alpha-methylstyrene is:
InChIKey=WUQYBSRMWWRFQH-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-hydroxy-alpha-methylstyrene, but it needs to be linked to the full InChI to get back to the original structure of the 2-hydroxy-alpha-methylstyrene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-hydroxy-alpha-methylstyrene
The 2-hydroxy-alpha-methylstyrene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-hydroxy-alpha-methylstyrene including the registry numbers are listed below, if available:
- 2-isopropenylphenol
- isopropenyl phenol
- isopropenylphenol
- Phenol, 2-(1-methylethenyl)-
- 10277-93-7
- 2-hydroxy-alpha-methylstyrene
2-hydroxy-alpha-methylstyrene Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-hydroxy-alpha-methylstyrene formula? |
|---|
| C9H10O |
| How many atoms and what elements are included in the 2-hydroxy-alpha-methylstyrene molecule? |
| 20 atom(s) - 10 Hydrogen atom(s), 9 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-hydroxy-alpha-methylstyrene structure? |
| 20 bond(s) - 10 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 aromatic hydroxyl(s) |
| What’s the 2-hydroxy-alpha-methylstyrene’s molar mass? |
| 134.1751 g/mol |
| What’s the SMILES structure of 2-hydroxy-alpha-methylstyrene? |
| CC(=C)c1ccccc1O |
| What’s the InChI code of 2-hydroxy-alpha-methylstyrene? |
| InChI=1S/C9H10O/c1-7(2)8-5-3-4-6-9(8)10/h3-6,10H,1H2,2H3 |
| What’s the InChIKey format of 2-hydroxy-alpha-methylstyrene? |
| WUQYBSRMWWRFQH-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).