Ethyl (3-methylbenzoyl)acetate - ≥95% , CAS No.33166-79-9

CAS: 33166-79-9 Cat. No.: E169625 Formula: C₁₂H₁₄O₃ Peso molecolare: 206.24 Numero EC: 673-421-6

GRADE & PURITY ≥95%

Synonyms

3-(3-methylphenyl)-3-oxopropionic acid ethyl ester | 3-oxo-3-m-tolylpropionic acid-ethyl ester | DTXSID30375091 | 3-Oxo-3-m-tolyl-propionic acid ethyl ester | Benzenepropanoic acid, 3-methyl-.beta.-oxo-, ethyl ester | BB 0253296 | 3-Oxo-3-(m-tolyl)propion

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

3-(3-methylphenyl)-3-oxopropionic acid ethyl ester | 3-oxo-3-m-tolylpropionic acid-ethyl ester | DTXSID30375091 | 3-Oxo-3-m-tolyl-propionic acid ethyl ester | Benzenepropanoic acid, 3-methyl-.beta.-oxo-, ethyl ester | BB 0253296 | 3-Oxo-3-(m-tolyl)propion

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488193163

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193163

Sorrisi canonici

CCOC(=O)CC(=O)C1=CC=CC(=C1)C

IUPAC Name

ethyl 3-(3-methylphenyl)-3-oxopropanoate

InChIKey

LLFKVNDSLHMEQC-UHFFFAOYSA-N

INCHI

1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3

Isomeri SMILES

CCOC(=O)CC(=O)C1=CC=CC(=C1)C

WGK Germania

3

Peso molecolare

206.24

Reaxy-Rn

976548

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=976548&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Toluenes Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Toluene - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 273-274°C
• Peso molecolare: 206.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 33166-79-9, the molecular formula is C12H14O3, and the molecular weight is 206.24 g/mol. InChIKey LLFKVNDSLHMEQC-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.