4-Hydroxybenzoic Acid Nonyl Ester - ≥98% , CAS No.38713-56-3

CAS: 38713-56-3 Cat. No.: N159529 Summenformel: C₁₆H₂₄O₃ Molekulargewicht: 264.37 EG-Nummer: 679-685-9

GRADE & PURITY ≥98%

Synonyms

NCGC00248693-01 | Nonyl 4-hydroxybenzoate | Nonyl 4-hydroxybenzoate # | Tox21_200548 | 4-HYDROXYBENZOIC ACID N-NONYL ESTER | FT-0757780 | MBNSKHJDYXPONL-UHFFFAOYSA-N | Benzoic acid, 4-hydroxy-, nonyl ester | p-Hydroxybenzoic acid n-nonyl ester | A853774 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

NCGC00248693-01 | Nonyl 4-hydroxybenzoate | Nonyl 4-hydroxybenzoate # | Tox21_200548 | 4-HYDROXYBENZOIC ACID N-NONYL ESTER | FT-0757780 | MBNSKHJDYXPONL-UHFFFAOYSA-N | Benzoic acid, 4-hydroxy-, nonyl ester | p-Hydroxybenzoic acid n-nonyl ester | A853774 |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCCCCCCCCOC(=O)C1=CC=C(C=C1)O
• IUPAC Name: nonyl 4-hydroxybenzoate
• InChIKey: MBNSKHJDYXPONL-UHFFFAOYSA-N
• INCHI: 1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3
• Isomere SMILES: CCCCCCCCCOC(=O)C1=CC=C(C=C1)O
• Molekulargewicht: 264.37
• Reaxy-Rn: 3303431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3303431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 p-Hydroxybenzoic acid esters
            • Ebene7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

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Ralstonia solanacearum (520 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 44 °C
• Molekulargewicht: 264.360 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 264.173 Da
• Monoisotopic Mass: 264.173 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 232.000
• 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