Methyl coumalate - ≥98% , CAS No.6018-41-3

CAS: 6018-41-3 Cat. No.: M102239 Formule: C₇H₆O₄ Poids moléculaire: 154.12 Beilstein Registry Number: 126301 Numéro CE: 227-871-1

GRADE & PURITY ≥98%

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

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488185817

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185817

Sourires canoniques

COC(=O)C1=COC(=O)C=C1

IUPAC Name

methyl 6-oxopyran-3-carboxylate

InChIKey

HHWWWZQYHPFCBY-UHFFFAOYSA-N

INCHI

1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3

Isomères SMILES

COC(=O)C1=COC(=O)C=C1

WGK Allemagne

3

Poids moléculaire

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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Point d'ébullition (°C): 178-180°C
• Point de fusion (°C): 65-67°C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6018-41-3, the molecular formula is C7H6O4, and the molecular weight is 154.12 g/mol. InChIKey HHWWWZQYHPFCBY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.