Ethyl salicylate - ≥99% , CAS No.118-61-6

CAS: 118-61-6 Cat. No.: E103924 Molecular Weight: 166.17 Beilstein Registry Number: 907659 EC Number: 204-265-5

GRADE & PURITY ≥99%

Synonyms

Salicyclic acid, ethyl ester | NSC 8209 | Q408120 | Benzoic acid, hydroxy-, ethyl ester | BRN 0907659 | EN300-16108 | Ethyl salicyclate | NCGC00181161-02 | Mesotol | Salicylic Acid Ethyl Ester | 555U6TZ2MV | CHEBI:88839 | ETHYL SALICYLATE [MI] | ETHYL SAL

Storage

Room temperature

Shipped In

Normal

Overview

Ethyl salicylate was hydrolysed to salicylic acid by the use of an extractive electrospray ionisation (EESI) device.

Specifications

Synonyms

Salicyclic acid, ethyl ester | NSC 8209 | Q408120 | Benzoic acid, hydroxy-, ethyl ester | BRN 0907659 | EN300-16108 | Ethyl salicyclate | NCGC00181161-02 | Mesotol | Salicylic Acid Ethyl Ester | 555U6TZ2MV | CHEBI:88839 | ETHYL SALICYLATE [MI] | ETHYL SAL

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180766
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180766
• Canonical Smiles: CCOC(=O)C1=CC=CC=C1O
• IUPAC Name: ethyl 2-hydroxybenzoate
• InChIKey: GYCKQBWUSACYIF-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC=CC=C1O
• WGK Germany: 1
• RTECS: VO3000000
• Molecular Weight: 166.17
• Beilstein: 907659
• Reaxy-Rn: 907659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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ARG1 Arginase-1 (70 Activities)

Discover Target: ARG1

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Thrips tabaci (33 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: 1.5226
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 107℃
• Boil Point(°C): 231～234°C
• Melt Point(°C): 1°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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. Jinjia Liu, Min Chen, Weihua Ma, Lifang Zheng, Bing Zhang, Huiting Zhao, Yusuo Jiang.  (2023)  Composition of Strawberry Flower Volatiles and Their Effects on Behavior of Strawberry Pollinators, Bombus terrestris and Apis mellifera.  Agronomy-Basel,  13  (2): (339).  [PMID:] [10.3390/agronomy13020339]

2. Lizhen Qiao, Ruiting Sun, Yuan Tao, Yang Yan.  (2021)  New low viscous hydrophobic deep eutectic solvents for the ultrasound-assisted dispersive liquid-liquid microextraction of endocrine-disrupting phenols in water, milk and beverage.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34902719] [10.1016/j.chroma.2021.462728]

3. Bochuan Lin, Jing Wang, Jiansheng Zha, Kuan Chang.  (2025)  Development of green solubilizer based on acidic sophorolipid.  JOURNAL OF SURFACTANTS AND DETERGENTS,      [PMID:] [10.1002/jsde.12841]