Methyl 4-oxocyclohexanecarboxylate - ≥98% , CAS No.6297-22-9

CAS: 6297-22-9 Cat. No.: M194293 Fórmula: C₈H₁₂O₃ Peso molecular: 156.18 Número EC: 613-123-5

GRADE & PURITY ≥98%

Synonyms

DTXSID50280517 | methyl 4-ketocyclohexane carboxylate | DL-Ethylgonendione | PB43190 | AC9387 | METHYL 4-KETOCYCLOHEXANECARBOXYLATE | methyl 4-oxocyclohexane-1-carboxylate | BLYKGTCYDJZLFB-UHFFFAOYSA-N | Methyl cyclohexanone-4-carboxylate | 4-oxo-cyclohex

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID50280517 | methyl 4-ketocyclohexane carboxylate | DL-Ethylgonendione | PB43190 | AC9387 | METHYL 4-KETOCYCLOHEXANECARBOXYLATE | methyl 4-oxocyclohexane-1-carboxylate | BLYKGTCYDJZLFB-UHFFFAOYSA-N | Methyl cyclohexanone-4-carboxylate | 4-oxo-cyclohex

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504757956
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757956
• Sonrisas canónicas: COC(=O)C1CCC(=O)CC1
• IUPAC Name: methyl 4-oxocyclohexane-1-carboxylate
• InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
• INCHI: 1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3
• Isómeros SMILES: COC(=O)C1CCC(=O)CC1
• Peso molecular: 156.18
• Reaxy-Rn: 2086158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086158&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Methyl ester - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 156.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 156.079 Da
• Monoisotopic Mass: 156.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 164.000
• 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

Preguntas frecuentes

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 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 6297-22-9, the molecular formula is C8H12O3, and the molecular weight is 156.18 g/mol. InChIKey BLYKGTCYDJZLFB-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.