4-Butylbenzoic acid - ≥99% , CAS No.20651-71-2

CAS: 20651-71-2 Cat. No.: B113385 分子式: C₁₁H₁₄O₂ 分子量: 178.23 Beilstein Registry Number: 2044046 EC番号: 243-940-9

GRADE & PURITY ≥99%

Synonyms

Benzoic acid, 4-butyl- | p-n-Butylbenzoic acid | W-107603 | MFCD00002571 | Z57169481 | EINECS 243-940-9 | STL197591 | AKOS000200682 | p-n-butyl benzoic acid | MFCD00170238 | NCGC00339428-01 | AB01109231-03 | SCHEMBL181230 | DTXSID8066638 | AC-18363 | B024

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Benzoic acid, 4-butyl- | p-n-Butylbenzoic acid | W-107603 | MFCD00002571 | Z57169481 | EINECS 243-940-9 | STL197591 | AKOS000200682 | p-n-butyl benzoic acid | MFCD00170238 | NCGC00339428-01 | AB01109231-03 | SCHEMBL181230 | DTXSID8066638 | AC-18363 | B024

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• パブケム・シド: 488186509
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488186509
• カノニカル・スマイル: CCCCC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-butylbenzoic acid
• InChIKey: JFKUBRAOUZEZSL-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
• 異性体SMILES: CCCCC1=CC=C(C=C1)C(=O)O
• WGKドイツ: 3
• 分子量: 178.23
• Beilstein: 2044046
• Reaxy-Rn: 2044046
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044046&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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 100-103°C
• 分子量: 178.230 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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. Gaowa Jin, Lijie Liu, Yuanliu Yang, Yan Zhang, Ping Zhao, Dongping Yu, Yongzheng Zhou, Zhimou Guo, Hui Wang, Xinmiao Liang.  (2022)  Preparative chromatography behavior of palmitoleic acid on octadecyl stationary phases with different densities.  JOURNAL OF SEPARATION SCIENCE,  45  (11): (1866-1873).  [PMID:35324071] [10.1002/jssc.202101021]

2. Gaowa Jin, Yanming Liu, Fan Yang, Dongping Yu, Jingyu Yan, Weijia Zhou, Zhimou Guo, Jianhua Zhu, Xinmiao Liang.  (2017)  Synthesis and chromatographic evaluation of phenyl/tetrazole bonded stationary phase based on thiol-epoxy ring opening reaction.  JOURNAL OF SEPARATION SCIENCE,  41  (4): (856-867).  [PMID:29178357] [10.1002/jssc.201701125]