Ethyl 2-Benzoylpropionate - ≥98%(GC) , CAS No.10488-87-6

CAS: 10488-87-6 Cat. No.: E156049 Formule: C₁₂H₁₄O₃ Poids moléculaire: 206.24

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0746496 | Propionic acid, 2-benzoyl-, ethyl ester | F1911-2946 | NCIOpen2_002998 | ethyl 2-benzoylpropionate | 2-Benzoylpropionic Acid Ethyl Ester | ethyl 2-methyl-3-oxo-3-phenylpropanoate | ethyl 2-methyl-3-oxo-3-phenyl-propanoate | SCHEMBL5866532 | N

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

FT-0746496 | Propionic acid, 2-benzoyl-, ethyl ester | F1911-2946 | NCIOpen2_002998 | ethyl 2-benzoylpropionate | 2-Benzoylpropionic Acid Ethyl Ester | ethyl 2-methyl-3-oxo-3-phenylpropanoate | ethyl 2-methyl-3-oxo-3-phenyl-propanoate | SCHEMBL5866532 | N

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

528757651

Sourires canoniques

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

IUPAC Name

ethyl 2-methyl-3-oxo-3-phenylpropanoate

InChIKey

RAWGHPXIJSCHFZ-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

Poids moléculaire

206.24

Reaxy-Rn

978515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=978515&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: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones 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 - Phenylpropane - Aryl alkyl ketone - Benzoyl - Fatty acid ester - Beta-keto acid - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Indice de réfraction: 1.51
• Point d'éclair (°C): 118 °C
• Point d'ébullition (°C): 96°C/0.2mmHg(lit.)
• Poids moléculaire: 206.240 g/mol
• XLogP3: 2.600
• 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: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1