Determine the necessary mass, volume, or concentration for preparing a solution.
analytical standard Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC |
|---|---|
| IUPAC Name | 7-methoxy-8-(3-methyl-2-oxobut-3-enyl)chromen-2-one |
| InChIKey | IISMOXLSZASLDD-UHFFFAOYSA-N |
| INCHI | 1S/C15H14O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7H,1,8H2,2-3H3 |
| Isómeros SMILES | CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC |
| Peso molecular | 258.27 |
| Reaxy-Rn | 1290286 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1290286&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Clase | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Lactones Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - 1-benzopyran - Benzopyran - Anisole - Alkyl aryl ether - Pyranone - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Pyran - Acryloyl-group - Heteroaromatic compound - Enone - Alpha,beta-unsaturated ketone - Ketone - Lactone - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Punto de ebullición (°C) | 452.8±45.0℃(Predicted) |
|---|---|
| Punto de fusión (°C) | 130℃ |
| Peso molecular | 258.269 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 258.089 Da |
| Monoisotopic Mass | 258.089 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 424.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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