Calcium levulinate dihydrate - ≥98% , CAS No.591-64-0

CAS: 591-64-0 Cat. No.: C154026 Peso molecular: 270.29

GRADE & PURITY ≥98%

Synonyms

CALCIUM LEVULINATE (1:2) | SCHEMBL116039 | Calcium levulinate dihydrate | Laevucalcin | Levulinic Acid Calcium Salt | calcium;4-oxopentanoate | Flanthin | Levulinic acid, calcium salt | MFCD00045959 | calcium 4-oxidanylidenepentanoate | CALCIUM LEVULINATE

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

CALCIUM LEVULINATE (1:2) | SCHEMBL116039 | Calcium levulinate dihydrate | Laevucalcin | Levulinic Acid Calcium Salt | calcium;4-oxopentanoate | Flanthin | Levulinic acid, calcium salt | MFCD00045959 | calcium 4-oxidanylidenepentanoate | CALCIUM LEVULINATE

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]
• IUPAC Name: calcium;4-oxopentanoate
• InChIKey: APKDPOQXVKRLEP-UHFFFAOYSA-L
• INCHI: 1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
• Isómeros SMILES: CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]
• CAS alternativo: 5743-49-7
• Peso molecular: 270.29
• Reaxy-Rn: 6301318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6301318&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Short-chain keto acids and derivatives Ketones Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Gamma-keto acid - Short-chain keto acid - Ketone - Carboxylic acid salt - Organic calcium salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• External Descriptors: organic molecular entity

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

Propiedades químicas y físicas

• Peso molecular: 270.290 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 270.042 Da
• Monoisotopic Mass: 270.042 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

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