Homosalate - 10mM in DMSO , CAS No.118-56-9

CAS: 118-56-9 Cat. No.: H420818 Summenformel: C₁₆H₂₂O₃ Molekulargewicht: 262.35 EG-Nummer: 204-260-8

GRADE & PURITY 10mM in DMSO

Synonyms

Homosalate|118-56-9|Homomenthyl salicylate|Coppertone|3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE|Heliopan|Heliophan|Eusolex|Filtersol ''A''|3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate|m-Homomenthyl salicylate|Homosalatum|Homosalato|(3,3,5-trimethylcyclohexyl) 2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Homosalate is an organic compound used in some sunscreens, it is used as a chemical UV filter, protecting the skin from sun damage.

Specifications

Synonyme

Homosalate | 118-56-9 | Homomenthyl salicylate | Coppertone | 3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE | Heliopan | Heliophan | Eusolex | Filtersol ''A'' | 3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate | m-Homomenthyl salicylate | Homosalatum | Homosalato | (3,3,5-trimethylcyclohexyl) 2

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Pubchem Sid: 528757816
• Kanonisches Lächeln: CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O
• IUPAC Name: (3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
• InChIKey: WSSJONWNBBTCMG-UHFFFAOYSA-N
• INCHI: 1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3
• Isomere SMILES: CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O
• Molekulargewicht: 262.35
• Reaxy-Rn: 2731604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2731604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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KCNH2 Tclin HERG (29587 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

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lef Anthrax lethal factor (7585 Activities)

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

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.52
• Siedepunkt (°C): 165 °C/4 mmHg
• Molekulargewicht: 262.340 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 262.157 Da
• Monoisotopic Mass: 262.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referenzen

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. Zaizhi Liu, Haibin Liao, Yanting Dai, Yanlong Qi, Zhengrong Zou.  (2024)  Characterization and Anti-Ultraviolet Radiation Activity of Proanthocyanidin-Rich Extracts from Cinnamomum camphora by Ultrasonic-Assisted Method.  MOLECULES,  29  (4): (796).  [PMID:38398548] [10.3390/molecules29040796]