4-(Hexyloxy)benzoic Acid - ≥98% , CAS No.1142-39-8

CAS: 1142-39-8 Cat. No.: H157131 Formula: C₁₃H₁₈O₃ Peso molecolare: 222.28 Numero EC: 214-534-9

GRADE & PURITY ≥98%

Synonyms

NCGC00246149-01 | 4-n-Hexyloxybenzoic acid | 4-n-hexyloxy-benzoic acid | AE-641/02589025 | SR-01000357681 | 4-hexoxybenzoic acid | EN300-17038 | p-(n-Hexoxy)benzoic acid | component of Aklomix | Z56862725 | 4-hexyloxy benzoic acid | DTXSID2061563 | P8J3U7

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

NCGC00246149-01 | 4-n-Hexyloxybenzoic acid | 4-n-hexyloxy-benzoic acid | AE-641/02589025 | SR-01000357681 | 4-hexoxybenzoic acid | EN300-17038 | p-(n-Hexoxy)benzoic acid | component of Aklomix | Z56862725 | 4-hexyloxy benzoic acid | DTXSID2061563 | P8J3U7

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488184605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184605
• Sorrisi canonici: CCCCCCOC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-hexoxybenzoic acid
• InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
• INCHI: 1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
• Isomeri SMILES: CCCCCCOC1=CC=C(C=C1)C(=O)O
• Peso molecolare: 222.28
• Reaxy-Rn: 2210618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210618&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 acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Obiettivi associati (umani)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 155 °C
• Peso molecolare: 222.280 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.126 Da
• Monoisotopic Mass: 222.126 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 195.000
• 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