3-Oxocyclohexanecarboxylic acid - ≥95% , CAS No.16205-98-4

CAS: 16205-98-4 Cat. No.: O191300 分子式: C₇H₁₀O₃ 分子量: 142.15 EC番号: 849-253-6

グレード＆純度 ≥95%

Synonyms

Cyclohexanecarboxylicacid,3-oxo- | 3-oxocyclohexane-1-carboxylic Acid | 6-CARBOXY-2,4-DIHYDROXYPYRIMIDINEMONOPOTASSIUMSALT | 3-oxocyclohexanecarboxylic acid | 3-Oxo-cyclohexanecarboxylic acid | SY026629 | Racemic 3-oxocyclohexanecarboxylic acid | 3-ketocy

Storage

Room temperature

Shipped In

Normal

概要

3-Oxo-1-cyclohexanecarboxylic acid is a cyclic keto acid that can be prepared starting from 2-acetoxy-1,4-ethoxycarbonylcyclohex-1-ne.

仕様

同義語

Cyclohexanecarboxylicacid,3-oxo- | 3-oxocyclohexane-1-carboxylic Acid | 6-CARBOXY-2,4-DIHYDROXYPYRIMIDINEMONOPOTASSIUMSALT | 3-oxocyclohexanecarboxylic acid | 3-Oxo-cyclohexanecarboxylic acid | SY026629 | Racemic 3-oxocyclohexanecarboxylic acid | 3-ketocy

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

パブケム・シド

504761568

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504761568

カノニカル・スマイル

C1CC(CC(=O)C1)C(=O)O

IUPAC Name

3-oxocyclohexane-1-carboxylic acid

InChIKey

WATQNARHYZXAGY-UHFFFAOYSA-N

INCHI

1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)

異性体SMILES

C1CC(CC(=O)C1)C(=O)O

WGKドイツ

3

分子量

142.15

Reaxy-Rn

2208214

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208214&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: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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

化学的性質と物理的性質

• 分子量: 142.150 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 142.063 Da
• Monoisotopic Mass: 142.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥95% 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 16205-98-4, the molecular formula is C7H10O3, and the molecular weight is 142.15 g/mol. InChIKey WATQNARHYZXAGY-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.