1,3-Cyclohexanedione - ≥97% , CAS No.504-02-9

CAS: 504-02-9 Cat. No.: C106972 分子式: C₆H₈O₂ 分子量: 112.13 Beilstein Registry Number: 385888 EC番号: 207-980-0

GRADE & PURITY ≥97%

Synonyms

F0001-1313 | Hydroresorcinol | NSC57477 | NSC-57477 | EC 207-980-0 | 6UK3D2BXJT | STL145900 | UNII-6UK3D2BXJT | BDBM22770 | AM20070493 | DTXCID9024433 | EINECS 207-980-0 | Tox21_302158 | cyclohexan- 1,3-dione | AI3-11062 | PB42931 | AKOS000119320 | cycloh

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

同義語

F0001-1313 | Hydroresorcinol | NSC57477 | NSC-57477 | EC 207-980-0 | 6UK3D2BXJT | STL145900 | UNII-6UK3D2BXJT | BDBM22770 | AM20070493 | DTXCID9024433 | EINECS 207-980-0 | Tox21_302158 | cyclohexan- 1,3-dione | AI3-11062 | PB42931 | AKOS000119320 | cycloh

仕様と純度

≥97%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• パブケム・シド: 488181135
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181135
• カノニカル・スマイル: C1CC(=O)CC(=O)C1
• IUPAC Name: cyclohexane-1,3-dione
• InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
• 異性体SMILES: C1CC(=O)CC(=O)C1
• WGKドイツ: 3
• RTECS: GV0350000
• 分子量: 112.13
• Beilstein: 385888
• Reaxy-Rn: 385888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385888&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-diketone - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• External Descriptors: a carbohydrate

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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Discover Target: CES1

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MCF7 (126967 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (155 g/L) at 20°C, alcohol, chloroform, acetone, boiling benzene, ether (slightly), carbon disulfide (slightly), and petr ether (slightly).
• 感度: Heat & Air & Light Sensitive
• 融点（°C）: 101-105°C
• 分子量: 112.130 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 112.000
• 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

参考文献

1. Zhongqiu Liu, Yuanyuan Yu, Shengnan Li, Yaqi Liu, Guoqiang Zhang, Long Han, Yujing Liu, Jinmao You, Anguo Ying.  (2021)  Collaborative fabrication of poly(L-proline)s with well-defined mesopores and hydrophobicity: Synergistic effect of mesoporous confinement and hydrophobic micro-environment on organic transformations.  JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY,      [PMID:] [10.1016/j.jiec.2021.09.006]

2. Liu Yaqing, Lin Xiaodong, Ji Xiangyi, Hao Zhe, Tao Zhanhui.  (2020)  Smartphone-based enzyme-free fluorescence sensing of organophosphate DDVP.  MICROCHIMICA ACTA,  187  (7): (1-8).  [PMID:32613298] [10.1007/s00604-020-04384-7]

3. Ming-Yu Wu, Kun Li, Ting He, Xing-Wen Feng, Na Wang, Xiao-Yan Wang, Xiao-Qi Yu.  (2011)  A novel enzymatic tandem process: utilization of biocatalytic promiscuity for high stereoselective synthesis of 5-hydroxyimino-4,5-dihydrofurans.  TETRAHEDRON,      [PMID:] [10.1016/j.tet.2011.01.060]

4. Huirong Lai, Qingxiao Zhang, Peiyi Ji, Jie Sheng, Chenhao Zhang, Hui Li.  (2024)  Strong electronic metal-support interactions as a strategy for boosting selective hydrogenation of resorcinol to 1,3-cyclohexanedione.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.150335]

5. Xuanyu Zhang, Zongjiang Yu, Jihua Ma, Yu Liu, Huibin Zou, Chao Xu, Mo Xian.  (2025)  Green preparation of ultra-high molecular weight narrow-distribution polystyrene by enzymatic synthesis.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2025.114441]

6. Huimin Nai, Qiyang Wang, Yingxue Ju, Yangshun Ren, Jiahui Li, Jizeng Shang, Jian Zhang, Debin Xia, Ping Wang, Yulin Yang, Kaifeng Lin.  (2025)  A strategy for enhancing mechanical properties of electrically controlled solid propellant via in-situ-induced microphase separation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.166291]

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 504-02-9, the molecular formula is C6H8O2, and the molecular weight is 112.13 g/mol. InChIKey HJSLFCCWAKVHIW-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.