Hexadecyl Gallate - ≥95% , CAS No.5026-65-3

CAS: 5026-65-3 Cat. No.: H157256 Molecular Weight: 394.55 Beilstein Registry Number: 10(4)2006

GRADE & PURITY ≥95%

Synonyms

Hexadecyl 3,4,5-trihydroxybenzoate | X47ELU9SUW | n-cetylgallate | Q27293315 | FT-0635517 | BDBM50250973 | PROGALLIN CE | MLS002637944 | Hexadecyl Gallate | PALMITYL GALLATE | DTXSID00198254 | TYCUSKFOGZNIBO-UHFFFAOYSA-N | Isocyanic acid, p-methoxyphenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Hexadecyl 3, 4, 5-trihydroxybenzoate | X47ELU9SUW | n-cetylgallate | Q27293315 | FT-0635517 | BDBM50250973 | PROGALLIN CE | MLS002637944 | Hexadecyl Gallate | PALMITYL GALLATE | DTXSID00198254 | TYCUSKFOGZNIBO-UHFFFAOYSA-N | Isocyanic acid, p-methoxyphenyl

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488185612
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185612
• Canonical Smiles: CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
• IUPAC Name: hexadecyl 3,4,5-trihydroxybenzoate
• InChIKey: TYCUSKFOGZNIBO-UHFFFAOYSA-N
• INCHI: 1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
• Molecular Weight: 394.55
• Beilstein: 10(4)2006
• Reaxy-Rn: 3428599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3428599&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives
            • Level7 Galloyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Gallic acid and derivatives
• Direct Parent: Galloyl esters
• Alternative Parents: p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Galloyl ester - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Benzenetriol - Pyrogallol derivative - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Polyol - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
• 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

Associated Targets(non-human)

ERG1 Squalene monooxygenase (20 Activities)

Discover Target: ERG1

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Nannizzia gypsea (2039 Activities)

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Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Candida tropicalis (8381 Activities)

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Trichophyton rubrum (3646 Activities)

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Epidermophyton floccosum (561 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 100 °C
• Molecular Weight: 394.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 394.272 Da
• Monoisotopic Mass: 394.272 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 375.000
• 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

References

1. Man-Tong Zhao, Zhong-Yuan Liu, Guan-Hua Zhao, De-Yang Li, Guang-Hua Xia, Fa-Wen Yin, Da-Yong Zhou.  (2022)  Investigation of the antioxidation capacity of gallic acid and its alkyl esters with different chain lengths for dried oyster during ambient storage.  INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY,  57  (4): (2435-2446).  [PMID:] [10.1111/ijfs.15604]

2. Xuan Chen, Xinmiao Wang, Qian Wang, Dong Cai, Jinghan Yu, Dayong Zhou, Xiaoyang Liu, Fawen Yin.  (2025)  Hydrolysis and transport characteristics of starch inclusion complexes with long-chain alkyl gallates: Controlled two-step release of gallic acid and retardation of starch digestion.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39755318] [10.1016/j.ijbiomac.2024.139337]