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

CAS: 591-64-0 Cat. No.: C154026 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]
• Alternate CAS: 5743-49-7
• Molecular Weight: 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
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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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