Ethyl 2-acetylbenzoate - ≥96% , CAS No.103935-10-0

CAS: 103935-10-0 Cat. No.: E189456 Summenformel: C₁₁H₁₂O₃ Molekulargewicht: 192.21

GRADE & PURITY ≥96%

Synonyms

Ethyl 2-Ethanoylbenzoate | SCHEMBL3945626 | Benzoic acid,2-acetyl-,ethyl ester | Ethyl 2-acetylbenzenecarboxylate | AKOS005070770 | ethyl 2-acetylbenzoate | MFCD00173696 | FT-0642548 | Benzoic acid, 2-acetyl-, ethyl ester | ETHYL2-ACETYLBENZENECARBOXYLATE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Ethyl 2-Ethanoylbenzoate | SCHEMBL3945626 | Benzoic acid,2-acetyl-,ethyl ester | Ethyl 2-acetylbenzenecarboxylate | AKOS005070770 | ethyl 2-acetylbenzoate | MFCD00173696 | FT-0642548 | Benzoic acid, 2-acetyl-, ethyl ester | ETHYL2-ACETYLBENZENECARBOXYLATE

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=CC=CC=C1C(=O)C
• IUPAC Name: ethyl 2-acetylbenzoate
• InChIKey: YCJSSCAQCRQQJT-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3/c1-3-14-11(13)10-7-5-4-6-9(10)8(2)12/h4-7H,3H2,1-2H3
• Isomere SMILES: CCOC(=O)C1=CC=CC=C1C(=O)C
• Molekulargewicht: 192.21
• Reaxy-Rn: 1567239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1567239&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acid esters Acetophenones Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 192.210 g/mol
• XLogP3: 1.500
• 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: 223.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥96% 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 103935-10-0, the molecular formula is C11H12O3, and the molecular weight is 192.21 g/mol. InChIKey YCJSSCAQCRQQJT-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.