Isocitric acid lactone - ≥95% , CAS No.4702-32-3

CAS: 4702-32-3 Cat. No.: B301252 Formula: C₆H₆O₆ Peso molecolare: 174.11 Numero EC: 225-178-9

GRADE & PURITY ≥95%

Synonyms

5-oxotetrahydrofuran-2,3-dicarboxylic acid (non-preferred name) | E78214 | Pentaric acid, 3-carboxy-2,3-dideoxy-, .gamma.-lactone | 5H-1-BENZAZEPIN-5-ONE, 7-CHLORO-1,2,3,4-TETRAHYDRO- | CHEBI:139374 | CCRIS 3599 | dl-Isocitric acid lactone | Isocitricacid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

5-oxotetrahydrofuran-2,3-dicarboxylic acid (non-preferred name) | E78214 | Pentaric acid, 3-carboxy-2,3-dideoxy-, .gamma.-lactone | 5H-1-BENZAZEPIN-5-ONE, 7-CHLORO-1,2,3,4-TETRAHYDRO- | CHEBI:139374 | CCRIS 3599 | dl-Isocitric acid lactone | Isocitricacid

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1C(C(OC1=O)C(=O)O)C(=O)O

IUPAC Name

5-oxooxolane-2,3-dicarboxylic acid

InChIKey

UKZDIMBDWHZXOK-UHFFFAOYSA-N

INCHI

1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)

Isomeri SMILES

C1C(C(OC1=O)C(=O)O)C(=O)O

WGK Germania

3

Peso molecolare

174.11

Reaxy-Rn

174242

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=174242&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 162-165 °C
• Peso molecolare: 174.110 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 174.016 Da
• Monoisotopic Mass: 174.016 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 244.000
• 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