1,3,5-Cyclohexanetricarboxylic acid - cis 90 % , CAS No.16526-68-4

CAS: 16526-68-4 Cat. No.: C432186 分子式: C₉H₁₂O₆ 分子量: 216.19 Beilstein Registry Number: 9(4)3723 EC番号: 628-569-6

GRADE & PURITY cis 90 %

Synonyms

DTXSID901247638 | DTXSID90937053 | (E)-Ethyl 3-(4-hydroxyphenyl)acrylate;p-Coumaric Acid Ethyl Ester | A854632 | 1,3,5-Cyclohexanetricarboxylic acid, (1alpha,3alpha,5alpha)- | 5-Acetyl-2-thiopheneboronicacid | A877613 | C2063 | cis,cis-1,3,5-Cyclohexanetr

Storage

Room temperature

Specifications

同義語

DTXSID901247638 | DTXSID90937053 | (E)-Ethyl 3-(4-hydroxyphenyl)acrylate;p-Coumaric Acid Ethyl Ester | A854632 | 1,3,5-Cyclohexanetricarboxylic acid, (1alpha,3alpha,5alpha)- | 5-Acetyl-2-thiopheneboronicacid | A877613 | C2063 | cis,cis-1,3,5-Cyclohexanetr

仕様と純度

cis 90 %

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1C(CC(CC1C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: cyclohexane-1,3,5-tricarboxylic acid
• InChIKey: FTHDNRBKSLBLDA-UHFFFAOYSA-N
• INCHI: 1S/C9H12O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
• 異性体SMILES: C1C(CC(CC1C(=O)O)C(=O)O)C(=O)O
• 代替CAS番号: 25357-95-3
• 分子量: 216.19
• Beilstein: 9(4)3723
• Reaxy-Rn: 3532303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3532303&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

• 融点（°C）: 218 °C
• 分子量: 216.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 216.063 Da
• Monoisotopic Mass: 216.063 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 16526-68-4, the molecular formula is C9H12O6, and the molecular weight is 216.19 g/mol. InChIKey FTHDNRBKSLBLDA-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.