Methyl atratate - ≥98% , CAS No.4707-47-5

CAS: 4707-47-5 Cat. No.: M117235 Summenformel: C₁₀H₁₂O₄ Molekulargewicht: 196.2 EG-Nummer: 225-193-0

GRADE & PURITY ≥98%

Synonyms

SCHEMBL113732 | FT-0628828 | methyldioctadecylamine | Q15634313 | Methyl atrarate | MFCD00157202 | STK021597 | Atraric acid | Ethanone, 1,1'-(1,1'-biphenyl)-4,4'-diylbis(2-bromo- | Methyl atratate, >=98% | beta-Resorcyclic acid, 3,6-dimethyl-, methyl este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL113732 | FT-0628828 | methyldioctadecylamine | Q15634313 | Methyl atrarate | MFCD00157202 | STK021597 | Atraric acid | Ethanone, 1,1'-(1,1'-biphenyl)-4,4'-diylbis(2-bromo- | Methyl atratate, >=98% | beta-Resorcyclic acid, 3,6-dimethyl-, methyl este

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488185577
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185577
• Kanonisches Lächeln: CC1=CC(=C(C(=C1C(=O)OC)O)C)O
• IUPAC Name: methyl 2,4-dihydroxy-3,6-dimethylbenzoate
• InChIKey: UUQHKWMIDYRWHH-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
• Isomere SMILES: CC1=CC(=C(C(=C1C(=O)OC)O)C)O
• WGK Deutschland: 2
• Molekulargewicht: 196.2
• Reaxy-Rn: 2099269
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2099269&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 p-Hydroxybenzoic acid esters
            • Ebene7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives p-Xylenols p-Xylenes Resorcinols Ortho cresols Benzoyl derivatives Meta cresols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Salicylic acid or derivatives - P-xylenol - Xylenol - Benzoyl - P-xylene - Xylene - M-cresol - O-cresol - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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U-937 (7138 Activities)

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HaCaT (4069 Activities)

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LNCaP (8286 Activities)

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TLR4 Tchem Toll-like receptor 4 (970 Activities)

Discover Target: TLR4

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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Zugehörige Ziele (nicht menschlich)

Echinochloa crus-galli (3685 Activities)

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Porphyromonas gingivalis (651 Activities)

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Escherichia coli (133304 Activities)

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Streptococcus mutans (2687 Activities)

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Bacillus subtilis (32866 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Candida albicans (78123 Activities)

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Penicillium digitatum (260 Activities)

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Amaranthus hypochondriacus (68 Activities)

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Athelia rolfsii (768 Activities)

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Macrophomina phaseolina (474 Activities)

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Pythium aphanidermatum (174 Activities)

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Rhizoctonia solani (2251 Activities)

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Globisporangium debaryanum (107 Activities)

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Fusarium udum (48 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 196.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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

Referenzen

1. Mengxin Li, Wanqi Wu, Zhihao Ma, Shasha Zhang, Tianyue Guan, Jun Wang, Long Chen, Wanyi Xu, Hong Yu, Huizhen Chen, Jingquan Dong.  (2025)  Atraric acid alleviates chronic intermittent hypoxia-induced renal fibrosis by inhibiting oxidative stress and ferroptosis in obstructive sleep apnea mice through the Nrf2/GPX4 pathway.  CELLULAR SIGNALLING,      [PMID:40754121] [10.1016/j.cellsig.2025.112040]

2. Jingjing Chen, Lu Zhou, Mengxin Li, Jun Wang, Yaru Chen, Jing Xia, Yue Lin, Huizhen Chen, Zibo Dong.  (2025)  Atraric acid attenuates chronic intermittent hypoxia-induced lung injury by inhibiting ferroptosis through activation of the NRF2 pathway.  TOXICOLOGY AND APPLIED PHARMACOLOGY,      [PMID:40897231] [10.1016/j.taap.2025.117540]

3. Mengxin Li, Jun Wang, Zihan Xu, Yue Lin, Jingquan Dong.  (2025)  Atraric Acid Attenuates Chronic Intermittent Hypoxia-Induced Brain Injury via AMPK-Mediated Nrf2 and FoxO3a Antioxidant Pathway Activation.  PHYTOMEDICINE,      [PMID:40975041] [10.1016/j.phymed.2025.157261]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4707-47-5, the molecular formula is C10H12O4, and the molecular weight is 196.2 g/mol. InChIKey UUQHKWMIDYRWHH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.