2-Cyclohexen-1-one - ≥97% , CAS No.930-68-7

CAS: 930-68-7 Cat. No.: C113783 Molecular Weight: 96.13 EC Number: 213-223-5

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Versatile electrophile employed in a range of addition reactions including conjugate addition of organocopper nucleophiles, Michael reaction with enol silanes, and phosphoniosilylations.

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC=CC(=O)C1
• IUPAC Name: cyclohex-2-en-1-one
• InChIKey: FWFSEYBSWVRWGL-UHFFFAOYSA-N
• INCHI: 1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
• Isomeric SMILES: C1CC=CC(=O)C1
• Molecular Weight: 96.13
• Reaxy-Rn: 1280477
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1280477&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• External Descriptors: a small molecule

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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

BALB/3T3 (534 Activities)

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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

• Flash Point(°C): 58°C
• Boil Point(°C): 171-173°C
• Melt Point(°C): -53°C
• Molecular Weight: 96.130 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.0575 Da
• Monoisotopic Mass: 96.0575 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 103.000
• 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. Shihao Su, Guojun Lv, Jialing Shen, Fuxin Wang, Lachgar Oussama, Yan Chen, Shengnan Xu.  (2025)  Pickering Interfacial Tandem Catalysis of Alkenes to 1,2-Diols over Manganese Oxide Catalysts at Room Temperature.  ACS Catalysis,      [PMID:] [10.1021/acscatal.4c06225]

2. Yu-Le Wang, Songhai Wu, Yu-Zhen Xu, Yu-Dong Shan, Yong Liu, Xu Han.  (2025)  Importance of surface peroxo species in the epoxidation of cyclohexene by Mo-doped TS-1 and O2 under solvent-free conditions.  Catalysis Science & Technology,      [PMID:] [10.1039/D5CY01095K]

3. Zehao Li, Wanying Wang, Lulu Zhang, Jinchu Yang, Yongming Xu, Zhenzhen Huang, Wanzeng Li, Shiying Wang, Jingwen Yang, Zhifeng Zhang.  (2025)  Identification, Characterization, and Mechanism of the Ene Reductase KlebER3 from Klebsiella sp. O852 for the Production of Dihydrocarvone.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41329653] [10.1021/acs.jafc.5c10217]

4. Yingxuan Zhao, Chenyang Shen, Qing Liu, Siyuan Zhao, Ruiyao Zhao, Xiangke Guo, Nianhua Xue, Luming Peng, Xuefeng Guo, Yan Zhu, Weiping Ding.  (2026)  Electrocatalytic oxidation or amidation of olefins by asymmetric electrolytes steering carbocation pathways.  GREEN CHEMISTRY,      [PMID:] [10.1039/D5GC07050C]