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

CAS: 504-02-9 Cat. No.: C106972 Molecular Weight: 112.13 Beilstein Registry Number: 385888 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181135
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181135
• Canonical Smiles: 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
• Isomeric SMILES: C1CC(=O)CC(=O)C1
• WGK Germany: 3
• RTECS: GV0350000
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

MCF7 (126967 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (155 g/L) at 20°C, alcohol, chloroform, acetone, boiling benzene, ether (slightly), carbon disulfide (slightly), and petr ether (slightly).
• Sensitivity: Heat & Air & Light Sensitive
• Melt Point(°C): 101-105°C
• Molecular Weight: 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

References

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]