Salicilato de bencilo - ≥99%(GC) , CAS No.118-58-1

CAS: 118-58-1 Cat. No.: B153106 Peso molecular: 228.25 Beilstein Registry Number: 2115370 Número EC: 204-262-9

GRADE & PURITY ≥99%(GC)

Synonyms

2-Hydroxybenzoic acid phenylmethyl ester | BRN 2115365 | Phenylmethyl 2-hydroxybenzoate | SCHEMBL15573 | NCGC00256928-01 | BENZYL SALICYLATE [FHFI] | FEMA No. 2151 | J-003850 | Benzyl salicylate, 98% | EINECS 204-262-9 | Salicylic acid-benzyl ester | BENZ

Storage

Room temperature

Shipped In

Normal

Descripción general

El salicilato de bencilo es un componente del propóleo crudo que puede identificarse mediante microextracción en fase sólida del espacio de cabeza (HS-SPME), seguida de cromatografía de gases-espectrometría de masas (GC-MS).

Specifications

Sinónimos

2-Hydroxybenzoic acid phenylmethyl ester | BRN 2115365 | Phenylmethyl 2-hydroxybenzoate | SCHEMBL15573 | NCGC00256928-01 | BENZYL SALICYLATE [FHFI] | FEMA No. 2151 | J-003850 | Benzyl salicylate, 98% | EINECS 204-262-9 | Salicylic acid-benzyl ester | BENZ

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 488180764
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180764
• Sonrisas canónicas: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
• IUPAC Name: benzyl 2-hydroxybenzoate
• InChIKey: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
• INCHI: 1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
• Isómeros SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
• WGK Alemania: 2
• RTECS: VO1750000
• Peso molecular: 228.25
• Beilstein: 2115370
• Reaxy-Rn: 2115365
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2115365&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Benzyloxycarbonyls 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 - Benzyloxycarbonyl - 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 - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Objetivos asociados (no humanos)

Dermatophagoides pteronyssinus (58 Activities)

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Rattus norvegicus (775804 Activities)

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Hepatitis C virus (23859 Activities)

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Tribolium castaneum (596 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water, miscible with ether and alcohol
• Índice de refracción: 1.5804
• Punto de inflamación (°F): 356 °F
• Punto de inflamación (°C): 184°C
• Punto de ebullición (°C): 194°C
• Punto de fusión (°C): 18-20℃
• Peso molecular: 228.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.079 Da
• Monoisotopic Mass: 228.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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

Referencias

1. Kaige Zhang, Shuangying Li, Yunhe Wang, Jing Fan, Guifen Zhu.  (2020)  Air-assisted liquid-liquid microextraction based on solidification of floating deep eutectic solvent for the analysis of ultraviolet filters in water samples by high performance liquid chromatography with the aid of response surface methodology.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31980262] [10.1016/j.chroma.2020.460876]

2. Cheng Jie, Kong Xiaojian, Liu Shucheng, Che Dandan, Sun Zhiwei, Li Guoliang, Ping Meiling, Tang Jingpu, You Jinmao.  (2018)  Determination of Ultraviolet Filters in Domestic Wastewater by LC–MS Coupled with Polydopamine-Based Magnetic Solid-Phase Extraction and Isotope-Coded Derivatization.  CHROMATOGRAPHIA,  81  (12): (1673-1684).  [PMID:] [10.1007/s10337-018-3650-x]

3. Zhu Bao, Zhang Yanjun, Gao Rong, Wu Zhihua, Zhang Wei, Zhang Chao, Zhang Penghong, Ye Can, Yao Linbo, Jin Ying, Mao Hui, Tou Peiyao, Huang Peng, Zhao Jiangzhe, Zhao Qiao, Liu Chang-Jun, Zhang Kewei.  (2025)  Complete biosynthesis of salicylic acid from phenylalanine in plants.  NATURE,      [PMID:40702181] [10.1038/s41586-025-09175-9]