2-Ethylhexyl salicylate - ≥98% , CAS No.118-60-5

CAS: 118-60-5 Cat. No.: E113696 Peso molecular: 250.33 Beilstein Registry Number: 2730664 Número EC: 204-263-4

GRADE & PURITY ≥98%

Synonyms

ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE | OCTISALATE [MART.] | 2-hydroxy benzoic acid 2-ethylhexyl ester | CHEBI:88639 | Tox21_111573 | Dermoblock OS | Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester | NCGC00159324-04 | OCTISALATE [INN] | NSC46151 | NS

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE | OCTISALATE [MART.] | 2-hydroxy benzoic acid 2-ethylhexyl ester | CHEBI:88639 | Tox21_111573 | Dermoblock OS | Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester | NCGC00159324-04 | OCTISALATE [INN] | NSC46151 | NS

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180765
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180765
• Sonrisas canónicas: CCCCC(CC)COC(=O)C1=CC=CC=C1O
• IUPAC Name: 2-ethylhexyl 2-hydroxybenzoate
• InChIKey: FMRHJJZUHUTGKE-UHFFFAOYSA-N
• INCHI: 1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3
• Isómeros SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1O
• RTECS: VO3150000
• Peso molecular: 250.33
• Beilstein: 2730664
• Reaxy-Rn: 2730664
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2730664&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 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
• 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)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Objetivos asociados (no humanos)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Soluble in Alcohol
• Sensibilidad: Light Sensitive
• Índice de refracción: 1.502
• Punto de inflamación (°F): ＞110℃
• Punto de inflamación (°C): ＞110℃
• Punto de ebullición (°C): 189-190°C
• Peso molecular: 250.330 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 250.157 Da
• Monoisotopic Mass: 250.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Guifeng Liu, Huan Liu, Yuanjun Tong, Linyan Xu, Yu-Xin Ye, Cheng Wen, Ningbo Zhou, Jianqiao Xu, Gangfeng Ouyang.  (2020)  Headspace solid-phase microextraction of semi-volatile ultraviolet filters based on a superhydrophobic metal-organic framework stable in high-temperature steam.  TALANTA,      [PMID:32887097] [10.1016/j.talanta.2020.121175]

2. Ge Dandan, Zhong Guoqiong, Zhou Xiaojuan, Dai Enrui, Wang Ying.  (2019)  Elevated temperature-assisted surfactant-enhanced emulsification microextraction based on solidification of a floating organic drop for the determination of UV filters in water samples by high-performance liquid chromatography coupled to a diode array detector.  Journal of the Iranian Chemical Society,  17  (2): (499-506).  [PMID:] [10.1007/s13738-019-01785-1]

3. 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]

4. Feiyu Kong, Xinru Shi, Licheng Zhang, Kang Hu, Dong Shi, Lijuan Li.  (2026)  Recovery of lithium from lithium carbonate precipitation mother liquor using ethylhexyl salicylate and trialkylphosphine oxide system.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2026.129271]