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

CAS: 76784-95-7 Cat. No.: A151561 Summenformel: C₉H₁₂O₆ Molekulargewicht: 216.19 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%(GC)(T)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)(T)

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: C1C[C@@H]([C@@H](C[C@@H]1C(=O)O)C(=O)O)C(=O)O
• Molekulargewicht: 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
    • Klasse Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 182 °C
• Molekulargewicht: 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

Häufig gestellte Fragen

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.