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

CAS: 93-89-0 Cat. No.: E103425 Formule: C₉H₁₀O₂ Poids moléculaire: 150.17 Beilstein Registry Number: 1908172 Numéro CE: 202-284-3

QUALITÉ & PURETÉ AR, ≥99%(GC)

Synonyms

Benzoic ether | Benzoic Acid Ethyl Ester | Ethyl benzene carboxylate

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

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.

Spécifications

Synonymes

Benzoic ether | Benzoic Acid Ethyl Ester | Ethyl benzene carboxylate

Spécifications et pureté

AR, ≥99%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

AR

Pureté

≥99%(GC)

Noms et identifiants

Pubchem Sid

488180318

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

1

RTECS

DH0200000

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Miscible with methanol and diethyl ether. Immiscible with water.
• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.506
• Point d'éclair (°F): 199.4 °F
• Point d'éclair (°C): 93℃
• Point d'ébullition (°C): 211-213°C
• Point de fusion (°C): -34°C
• Poids moléculaire: 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