Formula of (1R,2R)-(+)-1-Phenylpropylene oxide (C9H10O)
Identification of (1R,2R)-(+)-1-Phenylpropylene oxide Chemical Compound
| Chemical Formula | C9H10O |
|---|---|
| Molecular Weight | 134.1751 g/mol |
| IUPAC Name | (2R,3R)-2-methyl-3-phenyloxirane |
| SMILES String | CC1OC1c2ccccc2 |
| InChI | InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1 |
| InChIKey | YVCOJTATJWDGEU-APPZFPTMSA-N |
Chemical Formula Description
The (1R,2R)-(+)-1-Phenylpropylene oxide molecule contains a total of 20 atom(s). There are 10 Hydrogen atom(s), 9 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of (1R,2R)-(+)-1-Phenylpropylene oxide can therefore be written as:
C9H10O
The chemical formula of (1R,2R)-(+)-1-Phenylpropylene oxide shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying (1R,2R)-(+)-1-Phenylpropylene oxide Molecule
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Structure Data File (SDF/MOL File) of (1R,2R)-(+)-1-Phenylpropylene oxide
The structure data file (SDF/MOL File) of (1R,2R)-(+)-1-Phenylpropylene oxide is available for download in the SDF page of (1R,2R)-(+)-1-Phenylpropylene oxide providing the information about the atoms, bonds, connectivity and coordinates of (1R,2R)-(+)-1-Phenylpropylene oxide, which is not completely available in the chemical formula representation. The (1R,2R)-(+)-1-Phenylpropylene oxide structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of (1R,2R)-(+)-1-Phenylpropylene oxide
The chemical structure image of (1R,2R)-(+)-1-Phenylpropylene oxide is available in chemical structure page of (1R,2R)-(+)-1-Phenylpropylene oxide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of (1R,2R)-(+)-1-Phenylpropylene oxide and the chemical bonds that hold the atoms together.
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Molecular weight of (1R,2R)-(+)-1-Phenylpropylene oxide
The molecular weight of (1R,2R)-(+)-1-Phenylpropylene oxide is available in molecular weight page of (1R,2R)-(+)-1-Phenylpropylene oxide, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of (1R,2R)-(+)-1-Phenylpropylene oxide.
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InChI (IUPAC International Chemical Identifier) information of (1R,2R)-(+)-1-Phenylpropylene oxide
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (1R,2R)-(+)-1-Phenylpropylene oxide is:
InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1
It can provide a standard way to encode the molecular information of (1R,2R)-(+)-1-Phenylpropylene oxide 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 (1R,2R)-(+)-1-Phenylpropylene oxide is:
InChIKey=YVCOJTATJWDGEU-APPZFPTMSA-N
The InChIKey may allow easier web searches for (1R,2R)-(+)-1-Phenylpropylene oxide, but it needs to be linked to the full InChI to get back to the original structure of the (1R,2R)-(+)-1-Phenylpropylene oxide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (1R,2R)-(+)-1-Phenylpropylene oxide
The (1R,2R)-(+)-1-Phenylpropylene oxide compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (1R,2R)-(+)-1-Phenylpropylene oxide including the registry numbers is given below, if available:
- (2R,3R)-()-2-Methyl-3-phenyloxirane
- (1R,2R)-()-1-Phenylpropylene oxide
- (2R,3R)-2-methyl-3-phenyl-oxirane
(1R,2R)-(+)-1-Phenylpropylene oxide Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (1R,2R)-(+)-1-Phenylpropylene oxide? |
|---|
| C9H10O |
| How many atoms and what are they in the (1R,2R)-(+)-1-Phenylpropylene oxide structure? |
| 20 atom(s) - 10 Hydrogen atom(s), 9 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what are they in the (1R,2R)-(+)-1-Phenylpropylene oxide structure? |
| 21 bond(s) - 11 non-H bond(s), 6 multiple bond(s), 1 rotatable bond(s), 6 aromatic bond(s), 1 three-membered ring(s), 1 six-membered ring(s), 1 ether(s) (aliphatic), and 1 Oxirane(s) |
| What’s the molecular weight of (1R,2R)-(+)-1-Phenylpropylene oxide? |
| 134.1751 g/mol |
| What’s the SMILES string of (1R,2R)-(+)-1-Phenylpropylene oxide? |
| CC1OC1c2ccccc2 |
| What’s the InChI of (1R,2R)-(+)-1-Phenylpropylene oxide? |
| InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1 |
| What’s the InChIKey of (1R,2R)-(+)-1-Phenylpropylene oxide? |
| YVCOJTATJWDGEU-APPZFPTMSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).