4-Ethylbenzoic Acid - ≥98% , CAS No.619-64-7

CAS: 619-64-7 Cat. No.: E156333 分子式: C₉H₁₀O₂ 分子量: 150.18 EC番号: 210-605-3

GRADE & PURITY ≥98%

Synonyms

ZQVKTHRQIXSMGY-UHFFFAOYSA- | 4-Ethyl Benzoic acid | AE-641/00011036 | MLS000849800 | 4-Ethylbenzoic acid, 99% | NCGC00246660-01 | STL168364 | SB66834 | NSC59888 | NSC-59888 | p-Ethylbenzoic acid | W-105068 | E0379 | DTXSID3073212 | Z104478474 | SMR0004558

Storage

Room temperature

Shipped In

Normal

概要

4-Ethylbenzoic acid reacts with lanthanum nitrate in aqueous solution to yield the polymer catena-polyaqua(4-ethylbenzoic acid-κO)lanthanum(III)-tri-μ-4-ethylbenzoato.
4-Ethylbenzoic acid was used in the synthesis of ethyl 4-vinyl-α-cyano-β-phenylcinnamate. It was also used to functionalize the edge of "pristine" graphite in the presence of polyphosphoric acid/phosphorus pentoxide.

Specifications

同義語

ZQVKTHRQIXSMGY-UHFFFAOYSA- | 4-Ethyl Benzoic acid | AE-641/00011036 | MLS000849800 | 4-Ethylbenzoic acid, 99% | NCGC00246660-01 | STL168364 | SB66834 | NSC59888 | NSC-59888 | p-Ethylbenzoic acid | W-105068 | E0379 | DTXSID3073212 | Z104478474 | SMR0004558

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488181539
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181539
• カノニカル・スマイル: CCC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-ethylbenzoic acid
• InChIKey: ZQVKTHRQIXSMGY-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• 異性体SMILES: CCC1=CC=C(C=C1)C(=O)O
• WGKドイツ: 3
• 分子量: 150.18
• Reaxy-Rn: 2041840
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041840&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 acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - 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 acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

関連ターゲット（人間）

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in Methanol almost transparency
• 融点（°C）: 113℃
• 分子量: 150.170 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 134.000
• 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

参考文献

1. Di Liu, Jiulong Yin, Hai Tang, Hui Wang, Shasha Liu, Tingting Huang, Sisheng Fang, Kaixuan Zhu, Zongli Xie.  (2021)  Fabrication of ZIF-67@PVDF ultrafiltration membrane with improved antifouling and separation performance for dye wastewater treatment via sulfate radical enhancement.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2021.119755]

2. Xiaoya Guo, Zhiyu Yang, Zhaopei Guo, Huiyan Lai, Hanyu Meng, Meng Meng, Tong Li, Zhen Li, Jie Chen, Yuanji Feng, Xuan Pang, Huayu Tian, Xuesi Chen.  (2025)  A Polymeric mRNA Vaccine Featuring Enhanced Site-Specific mRNA Delivery and Inherent STING-Stimulating Performance for Tumor Immunotherapy.  ADVANCED MATERIALS,      [PMID:40095378] [10.1002/adma.202410998]