Ethyl 4-Methylbenzoylformate - ≥95% , CAS No.5524-56-1

CAS: 5524-56-1 Cat. No.: E589464 Molecular Weight: 192.22 EC Number: 675-548-2

GRADE & PURITY ≥95%

Synonyms

2-(4-methylphenyl)-2-oxoacetic acid ethyl ester;Ethyl 4-Methylbenzoylformate | Ethyl 4-methylbenzoylformate | SY063836 | AS-9140 | ethyl 2-oxo-2-p-tolylacetate | ethyl 2-(4-methylphenyl)glyoxylate | Oxo-p-tolyl-acetic acid ethyl ester | DTXSID20371365 | S

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-(4-methylphenyl)-2-oxoacetic acid ethyl ester;Ethyl 4-Methylbenzoylformate | Ethyl 4-methylbenzoylformate | SY063836 | AS-9140 | ethyl 2-oxo-2-p-tolylacetate | ethyl 2-(4-methylphenyl)glyoxylate | Oxo-p-tolyl-acetic acid ethyl ester | DTXSID20371365 | S

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C1=CC=C(C=C1)C
• IUPAC Name: ethyl 2-(4-methylphenyl)-2-oxoacetate
• InChIKey: ZGHJACPCSQNDGB-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CC=C(C=C1)C
• Molecular Weight: 192.22
• Reaxy-Rn: 2640514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2640514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Toluenes Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl ketone - Benzoyl - Toluene - Keto acid - Alpha-keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Chemical and Physical Properties

• Flash Point(°C): 128 °C
• Boil Point(°C): 304 °C
• Molecular Weight: 192.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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