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Basic Description
| Synonyms | Methyl 2-pyrone-5-carboxylate | AE-508/40248460 | NSC137387 | NSC-137387 | C1734 | EINECS 227-871-1 | Methyl 2-Oxopyran-5-carboxylate | Methyl coumalate | 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester | Methyl 2-oxo-2H-pyran-5-carboxylate pound>>Coumal |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Argon charged |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Pyrans
- Subclass Pyranones and derivatives
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Class
Pyrans
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyranones and derivatives |
| Alternative Parents | Methyl esters Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyranone - Heteroaromatic compound - Methyl ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 488185817 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488185817 |
| IUPAC Name | methyl 6-oxopyran-3-carboxylate |
| INCHI | InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3 |
| InChIKey | HHWWWZQYHPFCBY-UHFFFAOYSA-N |
| Smiles | COC(=O)C1=COC(=O)C=C1 |
| Isomeric SMILES | COC(=O)C1=COC(=O)C=C1 |
| WGK Germany | 3 |
| Molecular Weight | 154.12 |
| Beilstein | 126301 |
| Reaxy-Rn | 126301 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126301&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 G1516046 |
Certificate of Analysis | Mar 09, 2023 | M102239 |
| B2308823 |
Certificate of Analysis | Oct 14, 2022 | M102239 |
| B2308749 |
Certificate of Analysis | Oct 14, 2022 | M102239 |
| B2308879 |
Certificate of Analysis | Oct 14, 2022 | M102239 |
| B23081125 |
Certificate of Analysis | Oct 14, 2022 | M102239 |
| B23081086 |
Certificate of Analysis | Oct 14, 2022 | M102239 |
| B2308781 |
Certificate of Analysis | Oct 14, 2022 | M102239 |
| F2222148 |
Certificate of Analysis | Mar 26, 2022 | M102239 |
| F2222055 |
Certificate of Analysis | Mar 26, 2022 | M102239 |
Chemical and Physical Properties
| Sensitivity | Air Sensitive |
|---|---|
| Boil Point(°C) | 178-180°C |
| Melt Point(°C) | 65-67°C |
| Molecular Weight | 154.120 g/mol |
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 154.027 Da |
| Monoisotopic Mass | 154.027 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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 |
Documents & Articles
Diels–Alder Reaction
Categories: Technical articles
Solution Calculators
Reviews
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