Ethyl (3-methoxybenzoyl)acetate - ≥98% , CAS No.27834-99-7

CAS: 27834-99-7 Cat. No.: E488532 Fórmula: C₁₂H₁₄O₄ Peso molecular: 222.24 Número EC: 673-420-0

GRADE & PURITY ≥98%

Synonyms

A819209 | AKOS000265666 | AB2846 | ethyl 3-(3-methoxyphenyl)-3-oxidanylidene-propanoate | SCHEMBL382162 | SY052528 | Z362636656 | 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester | 3-(3-Methoxyphenyl)-3-oxopropionic Acid Ethyl Ester | 3-(3-Methoxyphe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

A819209 | AKOS000265666 | AB2846 | ethyl 3-(3-methoxyphenyl)-3-oxidanylidene-propanoate | SCHEMBL382162 | SY052528 | Z362636656 | 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester | 3-(3-Methoxyphenyl)-3-oxopropionic Acid Ethyl Ester | 3-(3-Methoxyphe

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

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

Sonrisas canónicas

CCOC(=O)CC(=O)C1=CC(=CC=C1)OC

IUPAC Name

ethyl 3-(3-methoxyphenyl)-3-oxopropanoate

InChIKey

FDPPVAYPZOORBP-UHFFFAOYSA-N

INCHI

1S/C12H14O4/c1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2/h4-7H,3,8H2,1-2H3

Isómeros SMILES

CCOC(=O)CC(=O)C1=CC(=CC=C1)OC

Peso molecular

222.24

Reaxy-Rn

979515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=979515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Fatty acid esters Beta-keto acids and derivatives Alkyl aryl ethers 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Índice de refracción: 1.536
• Punto de inflamación (°C): 132 °C
• Punto de ebullición (°C): >268 °C
• Peso molecular: 222.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• 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

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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 27834-99-7, the molecular formula is C12H14O4, and the molecular weight is 222.24 g/mol. InChIKey FDPPVAYPZOORBP-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.