Ethyl benzoate - CP, ≥98% , CAS No.93-89-0

CAS: 93-89-0 Cat. No.: E103426 分子式: C₉H₁₀O₂ 分子量: 150.17 Beilstein Registry Number: 1908172 EC番号: 202-284-3

GRADE & PURITY CP, ≥98%

Synonyms

ETHYL BENZOATE|93-89-0|Benzoic acid, ethyl ester|Benzoic ether|Ethyl benzenecarboxylate|Benzoic Acid Ethyl Ester|Benzoyl ethyl ether|Ethylester kyseliny benzoove|FEMA No. 2422|Ethyl benzoate (natural)|NSC 8884|EINECS 202-284-3|UNII-J115BRJ15H|J115BRJ15H|D

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

ETHYL BENZOATE | 93-89-0 | Benzoic acid, ethyl ester | Benzoic ether | Ethyl benzenecarboxylate | Benzoic Acid Ethyl Ester | Benzoyl ethyl ether | Ethylester kyseliny benzoove | FEMA No. 2422 | Ethyl benzoate (natural) | NSC 8884 | EINECS 202-284-3 | UNII-J115BRJ15H | J115BRJ15H | D

仕様と純度

CP, ≥98%

保管条件

Room temperature

入荷

Normal

等級

CP

純度

≥98%

名前と識別子

パブケム・シド

504751262

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751262

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

1

RTECS

DH0200000

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

Discover Target: GSK3B

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作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive.
• 屈折率: 1.506
• 引火点（°F）: 199.4 °F
• 引火点（°C）: 93℃
• 沸点（°C）: 211-213°C
• 融点（°C）: -34°C
• 分子量: 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