Ethyl benzoate - AR, ≥99%(GC) , CAS No.93-89-0

CAS: 93-89-0 Cat. No.: E103425 Fórmula: C₉H₁₀O₂ Peso molecular: 150.17 Beilstein Registry Number: 1908172 Número CE: 202-284-3

GRAU & PUREZA AR, ≥99%(GC)

Synonyms

Benzoic ether | Benzoic Acid Ethyl Ester | Ethyl benzene carboxylate

Storage

Room temperature

Shipped In

Normal

Visão geral

Ethyl benzoate is a general reagent to construct molecules with phenyl pendants such as phenyl bearing pyrazine-boron fluorescent complex. It can be used to prepare Horner′s phosphonate intermediate in the total synthesis of diospongins A and B. It is also a flavoring agent used in food and fragrance industry.

Especificações

Sinónimos

Benzoic ether | Benzoic Acid Ethyl Ester | Ethyl benzene carboxylate

Especificações e pureza

AR, ≥99%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

AR

Pureza

≥99%(GC)

Nomes e identificadores

Pubchem Sid

488180318

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180318

Sorrisos canónicos

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

IUPAC Name

ethyl benzoate

InChIKey

MTZQAGJQAFMTAQ-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

SMILES isoméricas

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

WGK Alemanha

1

RTECS

DH0200000

Peso molecular

150.17

Beilstein

1908172

Reaxy-Rn

1908172

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1908172&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Alvos associados (humanos)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Thrips tabaci (33 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Miscible with methanol and diethyl ether. Immiscible with water.
• Sensibilidade: Moisture sensitive.
• Índice de refração: 1.506
• Ponto de inflamação (°F): 199.4 °F
• Ponto de inflamação (°C): 93℃
• Ponto de ebulição (°C): 211-213°C
• Ponto de fusão (°C): -34°C
• Peso molecular: 150.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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