2-Methylcitric Acid - ≥98% , CAS No.6061-96-7

CAS: 6061-96-7 Cat. No.: M342109 Summenformel: C₇H₁₀O₇ Molekulargewicht: 206.15

GRADE & PURITY ≥98%

Synonyms

2-hydroxybutane-1,2,3-tricarboxylic acid | DTXSID30863685 | 3-C-carboxy-2,4-dideoxy-2-methylpentaric acid | F91138 | methylcitric acid | 2-hydroxybutane-1,2,3-tricarboxylate | Q27104155 | SCHEMBL271213 | 1,2,3-Butanetricarboxylic acid, 2-hydroxy- | MS-231

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

2-Methylcitric Acid is a derivative of the propionate metabolism. The accumulation of 2-Methylcitric Acid is associated with inherited metabolic diseases such as propionic acidemia.

Specifications

Synonyme

2-hydroxybutane-1,2,3-tricarboxylic acid | DTXSID30863685 | 3-C-carboxy-2,4-dideoxy-2-methylpentaric acid | F91138 | methylcitric acid | 2-hydroxybutane-1,2,3-tricarboxylate | Q27104155 | SCHEMBL271213 | 1,2,3-Butanetricarboxylic acid, 2-hydroxy- | MS-231

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

508808453

Kanonisches Lächeln

CC(C(=O)O)C(CC(=O)O)(C(=O)O)O

IUPAC Name

2-hydroxybutane-1,2,3-tricarboxylic acid

InChIKey

YNOXCRMFGMSKIJ-UHFFFAOYSA-N

INCHI

1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

Isomere SMILES

CC(C(=O)O)C(CC(=O)O)(C(=O)O)O

Molekulargewicht

206.15

Reaxy-Rn

1794854

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1794854&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: Alpha hydroxy acids and derivatives Tertiary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Hydroxy acid - Alpha-hydroxy acid - Tertiary alcohol - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic 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: tricarboxylic 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

• Empfindlichkeit: Moisture sensitive
• Siedepunkt (°C): 117° C at 0.8 mmHg
• Schmelzpunkt (°C): 171.38° C (Predicted)
• Molekulargewicht: 206.150 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 206.043 Da
• Monoisotopic Mass: 206.043 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1