Calcium oxalate monohydrate - ≥97% , CAS No.5794-28-5

CAS: 5794-28-5 Cat. No.: C1491923 Molecular Weight: 146.11 Beilstein Registry Number: 3757668 EC Number: 638-840-0

GRADE & PURITY ≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(=O)(C(=O)[O-])[O-].O.[Ca+2]
• IUPAC Name: calcium;oxalate;hydrate
• InChIKey: LQHWSGSWNOHVHO-UHFFFAOYSA-L
• INCHI: 1S/C2H2O4.Ca.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2
• Isomeric SMILES: C(=O)(C(=O)[O-])[O-].O.[Ca+2]
• WGK Germany: 3
• Alternate CAS: 563-72-4
• Molecular Weight: 146.11
• Beilstein: 3757668
• Reaxy-Rn: 3757668
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3757668&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid salts Organic calcium salts Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic calcium salt - Carboxylic acid - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: Hygroscopic
• Molecular Weight: 146.110 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 145.953 Da
• Monoisotopic Mass: 145.953 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 60.500
• 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

XLogP3

References

1. Xiaofei Guo, Guojie Zhang, Chenlei Wu, Jun Liu, Guoqiang Li, Yuqiong Zhao, Ying Wang, Ying Xu.  (2021)  A cost-effective synthesis of heteroatom-doped porous carbon by sulfur-containing waste liquid treatment: As a promising adsorbent for CO2 capture.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2021.105165]

2. Qiuying Li, Tenghui Chen, Lewen Sun, Weihong Guo, Chifei Wu.  (2018)  Cross-linked ultra-high-molecular-weight polyethylene prepared by silane-induced cross-linking under in situ development of water.  ADVANCES IN POLYMER TECHNOLOGY,  37  (8): (2859-2865).  [PMID:] [10.1002/adv.21957]

3. Chen Tenghui, Li Qiuying, Fu Zhiwei, Sun Lewen, Guo Weihong, Wu Chifei.  (2017)  The shape memory effect of crosslinked ultra-high-molecular-weight polyethylene prepared by silane-induced crosslinking method.  POLYMER BULLETIN,  75  (5): (2181-2196).  [PMID:] [10.1007/s00289-017-2144-6]