Octyl gallate - analytical standard , CAS No.1034-01-1

CAS: 1034-01-1 Cat. No.: O137953 Molecular Weight: 282.33 Beilstein Registry Number: 2132305 EC Number: 213-853-0

GRADE & PURITY Analytical standard

Synonyms

DTXCID2020713 | octyl 3,4,5-trihydroxybenzoate;Octyl gallate | 4-10-00-02005 (Beilstein Handbook Reference) | Octyl gallate, European Pharmacopoeia (EP) Reference Standard | Oktylester kyseliny gallove [Czech] | n-Octylgallate | OCTIL GALLATE [MART.] | BE

Storage

Room temperature

Shipped In

Normal

Overview

Octyl gallate was used in a study to investigate the self-assembly in two comb-shaped supramolecules systems consisting of octyl gallate, hydrogen bonded to the pyridine groups of polyisoprene-block-poly(vinylpyridine) diblock copolymers using synchrotron radiation.

Specifications

Synonyms

DTXCID2020713 | octyl 3, 4, 5-trihydroxybenzoate;Octyl gallate | 4-10-00-02005 (Beilstein Handbook Reference) | Octyl gallate, European Pharmacopoeia (EP) Reference Standard | Oktylester kyseliny gallove [Czech] | n-Octylgallate | OCTIL GALLATE [MART.] | BE

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
• IUPAC Name: octyl 3,4,5-trihydroxybenzoate
• InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
• INCHI: 1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
• Isomeric SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
• WGK Germany: 1
• RTECS: LW8225000
• Molecular Weight: 282.33
• Beilstein: 2132305
• Reaxy-Rn: 2132305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2132305&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: gallate ester

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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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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AKR1A1 Tchem Aldehyde reductase (91 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)

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AKR1C4 Tchem Aldo-keto reductase family 1 member C4 (224 Activities)

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AKR1C2 Tchem Aldo-keto reductase family 1 member C2 (639 Activities)

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AKR1C1 Tchem Aldo-keto reductase family 1 member C1 (475 Activities)

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AKR1B10 Tchem Aldo-keto reductase family 1 member B10 (300 Activities)

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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

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UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)

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UGT1A7 Tbio UDP-glucuronosyltransferase 1-7 (106 Activities)

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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

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UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)

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UGT2A1 UDP-glucuronosyltransferase 2A1 (59 Activities)

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ERG1 Squalene monooxygenase (20 Activities)

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Nannizzia gypsea (2039 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Ralstonia solanacearum (520 Activities)

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Proteus vulgaris (5823 Activities)

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Epidermophyton floccosum (561 Activities)

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L1210 (27553 Activities)

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L929 (3802 Activities)

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B16-F10 (4610 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 100 °C
• Molecular Weight: 282.330 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 282.147 Da
• Monoisotopic Mass: 282.147 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 269.000
• 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. Yuling Li, Xiaotong Wu, Zixuan Wu, Mingmin Zhong, Xiaoping Su, Youai Ye, Yan Liu, Lei Tan, Yong Liang.  (2022)  Colorimetric sensor array based on CoOOH nanoflakes for rapid discrimination of antioxidants in food.  Analytical Methods,  14  (28): (2754-2760).  [PMID:35781305] [10.1039/D2AY00692H]

2. 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]

3. Dong Cai, Xinmiao Wang, Qian Wang, Peiyong Tong, Weiyuan Niu, Xu Guo, Jinghan Yu, Xuan Chen, Xiaoyang Liu, Dayong Zhou, Fawen Yin.  (2024)  Controlled release characteristics of alkyl gallates and gallic acid from β-cyclodextrin inclusion complexes of alkyl gallates.  FOOD CHEMISTRY,      [PMID:39111044] [10.1016/j.foodchem.2024.140726]

4. Yajie Luan, Huaqi Wang, Changfeng Han, Xiuying Zhao, Youping Wu.  (2024)  Effect of Gallic Acid and Its Ester Derivatives on Thermo-oxidative Aging Resistance of Natural Rubber.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.4c01606]

5. 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]

6. Dehua Wang, Yanzhe Lou, Xiaoming Jiang, Biqian Wei, Yong Xue, Zhaojie Li, Qingjuan Tang.  (2025)  Dual-photosensitizers photodynamic system for non-thermal inactivation of Shewanella putrefaciens and inhibition of microbial growth of refrigerated Litopenaeus vannamei.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107338]

7. Haoran Li, Yongsheng Ni, Yumeng Li, Baocai Xu.  (2026)  Curcumin/octyl gallate/chitosan photodynamic coating with enhanced adhesion and antibacterial efficacy for preservation of prepared mutton.  Innovative Food Science & Emerging Technologies,      [PMID:] [10.1016/j.ifset.2026.104530]