3-Dehydroquinic Acid , CAS No.10534-44-8

CAS: 10534-44-8 Cat. No.: D1349452 Summenformel: C₇H₁₀O₆ Molekulargewicht: 190.15

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
• IUPAC Name: (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
• InChIKey: WVMWZWGZRAXUBK-SYTVJDICSA-N
• INCHI: 1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
• Molekulargewicht: 190.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Hydroxy acids and derivatives
      • Subclass Alpha hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Hydroxy acids and derivatives
• Subclass: Alpha hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha hydroxy acids and derivatives
• Alternative Parents: Cyclitols and derivatives Tertiary alcohols Secondary alcohols Cyclic ketones Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-hydroxy acid - Cyclitol or derivatives - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
• External Descriptors: 4-oxo monocarboxylic acid - 5-hydroxy monocarboxylic acid - 4-hydroxy monocarboxylic acid - 2-hydroxy monocarboxylic acid

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

• Molekulargewicht: 190.150 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 190.048 Da
• Monoisotopic Mass: 190.048 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• 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 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 10534-44-8, the molecular formula is C7H10O6, and the molecular weight is 190.15 g/mol. InChIKey WVMWZWGZRAXUBK-SYTVJDICSA-N.

What documentation is provided?

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