2-Ethylhexyl salicylate - 10mM in DMSO , CAS No.118-60-5

CAS: 118-60-5 Cat. No.: E420820 Molecular Weight: 250.33 Beilstein Registry Number: 2730664 EC Number: 204-263-4

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1O
• RTECS: VO3150000
• Molecular Weight: 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
    • 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(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Refractive Index: 1.502
• Flash Point(°F): ＞110℃
• Flash Point(°C): ＞110℃
• Boil Point(°C): 189-190°C
• Molecular Weight: 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

References

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]