Cycloheptanone - ≥99% , CAS No.502-42-1

CAS: 502-42-1 Cat. No.: C111127 分子式: C₇H₁₂(=O) 分子量: 112.17 Beilstein Registry Number: 969823 EC番号: 207-937-6

GRADE & PURITY ≥99%

Synonyms

AMY3995 | J-520144 | LS-13306 | AKOS000118914 | InChI=1/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H | HSDB 2819 | Q413525 | QH80295937 | CYCLOHEPTANONE [MI] | Suberone | MFCD00004159 | NSC9471 | NSC-9471 | FT-0624172 | Cycloheptanone, 99% | AI3-09538 | CYCLOHEPTANONE

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

AMY3995 | J-520144 | LS-13306 | AKOS000118914 | InChI=1/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H | HSDB 2819 | Q413525 | QH80295937 | CYCLOHEPTANONE [MI] | Suberone | MFCD00004159 | NSC9471 | NSC-9471 | FT-0624172 | Cycloheptanone, 99% | AI3-09538 | CYCLOHEPTANONE

仕様と純度

≥99%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥99%

名前と識別子

• パブケム・シド: 488181129
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181129
• カノニカル・スマイル: C1CCCC(=O)CC1
• IUPAC Name: cycloheptanone
• InChIKey: CGZZMOTZOONQIA-UHFFFAOYSA-N
• INCHI: 1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
• 異性体SMILES: C1CCCC(=O)CC1
• WGKドイツ: 3
• RTECS: GU3325000
• UN番号: 1224
• 包装グループ: III
• 分子量: 112.17
• Beilstein: 969823
• Reaxy-Rn: 969823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: It is insoluble in water
• 屈折率: 1.461
• 引火点（°F）: 132.8 °F
• 引火点（°C）: 56°C(lit.)
• 沸点（°C）: 180°C
• 融点（°C）: -21°C
• 分子量: 112.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.400
• 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. Mengyang Liu, Bin Gu, Jingmei Li, Huangzhao Wei, Weiyang Xue, Yukun Jiang, Chenglin Sun.  (2023)  Synergistic Effect Enhancing Baeyer-Villiger Oxidation Performance of Resin-Derived-Carbon Supported FeCe Bimetallic Catalyst.  ChemCatChem,  15  (21): (e202300852).  [PMID:] [10.1002/cctc.202300852]

2. Qianchun Zhang, Qin Zhou, Yun Wu, Yanxin Li, Fengling Tian, Shan Tang, Li Jiang.  (2022)  Enhanced cataluminescence sensing of MIL-53(Al)/Sb2SnO5 composites for isobutanol detection.  MEASUREMENT SCIENCE and TECHNOLOGY,  34  (2): (025106).  [PMID:] [10.1088/1361-6501/ac9d58]

3. Bing Xia, Yuanji Gao, Baocheng Ji, Fengwei Ma, Lisheng Ding, Yan Zhou.  (2018)  Analysis of Compounds Dissolved in Nonpolar Solvents by Electrospray Ionization on Conductive Nanomaterials.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:29372550] [10.1007/s13361-017-1873-y]

4. Qianchun Zhang, Xixi Long, Shan Tang, Li Jiang, Zhaoru Ban, Yanju Chen, Runkun Zhang.  (2024)  Enhanced Cataluminescence Sensor Based on SiO2/MIL-53(Al) for Detecting Isobutylaldehyde.  MOLECULES,      [PMID:39064866] [10.3390/molecules29143287]

5. Qianchun Zhang, Yuxian Zhao, Zhaoru Ban, Li Jiang, Shan Tang.  (2024)  Synthesis of Mesoporous SiO2 Nanomicrospheres for the Efficient Cataluminescence Sensing of Isobutyraldehyde.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c02931]

よくある質問

What is the purity of this product?

This product is supplied at ≥99% 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 is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 502-42-1, the molecular formula is C7H12O, and the molecular weight is 112.17 g/mol. InChIKey CGZZMOTZOONQIA-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.