4-エチルベンズアルデヒド - Moligand™, ≥97% , CAS No.4748-78-1

CAS: 4748-78-1 Cat. No.: E102795 分子式: C₂H₅C₆H₄CHO 分子量: 134.18 Beilstein Registry Number: 7307 EC番号: 225-268-8

グレード＆純度 Moligand™, ≥97%

Synonyms

4-ethyl benzaldehyde|p-Ethylbenzaldehyde|p-ethyl-benzaldehyde|Benzaldehyde, P-ethyl-|Benzaldehyde, 4-ethyl-|4-ETHYLBENZALDEHYDE|4-EthYl-Benzaldehyde|4-ETHYLBENZALDEHYDE [FHFI]|Ethyl-benzaldehyde|Ethyl benzaldehyde|p-Ethylbenzaldehyde, d|BENZALDEHYDE,4-ETHYL|Ethylbenzaldehyde, p-

Storage

2-8℃で保管、アルゴン充填

Shipped In

濡れた氷

概要

4-エチルベンズアルデヒドは消毒の副生成物である。キノコチロシナーゼのジフェノラーゼ活性阻害に対する4-エチルベンズアルデヒドの速度定数（KI）を調べた。
4-エチルベンズアルデヒドはマイクロ波照射下での4,4′-ジアミノトリフェニルメタンの合成に用いられ、並行ライブラリー合成に有用である。

仕様

同義語

4-ethyl benzaldehyde | p-Ethylbenzaldehyde | p-ethyl-benzaldehyde | Benzaldehyde, P-ethyl- | Benzaldehyde, 4-ethyl- | 4-ETHYLBENZALDEHYDE | 4-EthYl-Benzaldehyde | 4-ETHYLBENZALDEHYDE [FHFI] | Ethyl-benzaldehyde | Ethyl benzaldehyde | p-Ethylbenzaldehyde, d | BENZALDEHYDE,4-ETHYL | Ethylbenzaldehyde, p-

仕様と純度

Moligand™, ≥97%

保管条件

2-8℃で保管、アルゴン充填

入荷

濡れた氷

等級

Moligand™

純度

≥97%

名前と識別子

パブケム・シド

488182649

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182649

カノニカル・スマイル

CCC1=CC=C(C=C1)C=O

IUPAC Name

4-ethylbenzaldehyde

InChIKey

QNGNSVIICDLXHT-UHFFFAOYSA-N

INCHI

1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3

異性体SMILES

CCC1=CC=C(C=C1)C=O

WGKドイツ

3

分子量

134.18

Beilstein

7307

Reaxy-Rn

636027

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636027&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

作用メカニズム

化学的性質と物理的性質

• 感度: Air sensitive
• 屈折率: 1.539
• 引火点（°F）: 197.6 °F
• 引火点（°C）: 92°C
• 沸点（°C）: 221°C
• 分子量: 134.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 134.073 Da
• Monoisotopic Mass: 134.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• 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