(1α,2α,4α)-1,2,4-Cyclohexanetricarboxylic Acid - ≥98%(GC)(T) , CAS No.76784-95-7

CAS: 76784-95-7 Cat. No.: A151561 分子式: C₉H₁₂O₆ 分子量: 216.19 EC番号: 680-210-2

GRADE & PURITY ≥98%(GC)(T)

Synonyms

(1alpha,2alpha,4alpha)-1,2,4-Cyclohexanetricarboxylic Acid | BS-22438 | 2380888-26-4 | D89483 | (1S,2R,4R)-CYCLOHEXANE-1,2,4-TRICARBOXYLIC ACID | SCHEMBL2019218

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

(1alpha,2alpha,4alpha)-1,2,4-Cyclohexanetricarboxylic Acid | BS-22438 | 2380888-26-4 | D89483 | (1S,2R,4R)-CYCLOHEXANE-1,2,4-TRICARBOXYLIC ACID | SCHEMBL2019218

仕様と純度

≥98%(GC)(T)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)(T)

名前と識別子

カノニカル・スマイル

C1CC(C(CC1C(=O)O)C(=O)O)C(=O)O

IUPAC Name

(1S,2R,4R)-cyclohexane-1,2,4-tricarboxylic acid

InChIKey

WTNDADANUZETTI-NGJCXOISSA-N

INCHI

1S/C9H12O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-/m1/s1

異性体SMILES

C1C[C@@H]([C@@H](C[C@@H]1C(=O)O)C(=O)O)C(=O)O

分子量

216.19

Reaxy-Rn

3208667

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3208667&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

• 溶解度: Soluble in Methanol
• 融点（°C）: 182 °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: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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 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 76784-95-7, the molecular formula is C9H12O6, and the molecular weight is 216.19 g/mol. InChIKey WTNDADANUZETTI-NGJCXOISSA-N.

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

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.