Calcium oxalate monohydrate - PrimorTrace™, ≥99.99% metals basis , CAS No.5794-28-5

CAS: 5794-28-5 Cat. No.: C124191 Molecular Weight: 146.11 Beilstein Registry Number: 3757668 EC Number: 638-840-0

GRADE & PURITY PrimorTrace™, ≥99.99% metals basis

Synonyms

AKOS015916111 | UNII-4PP86KK527 | DTXSID50973513 | N-UNDECYLETHER | 4PP86KK527 | Calcium oxalate hydrate | Ethanedioic acid, calcium salt (1:1), monohydrate | Q27260343 | Calcium ethanedioate--water (1/1/1) | Ethanedioic acid, calcium salt, hydrate (1:1:1

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015916111 | UNII-4PP86KK527 | DTXSID50973513 | N-UNDECYLETHER | 4PP86KK527 | Calcium oxalate hydrate | Ethanedioic acid, calcium salt (1:1), monohydrate | Q27260343 | Calcium ethanedioate--water (1/1/1) | Ethanedioic acid, calcium salt, hydrate (1:1:1

Specifications & Purity

PrimorTrace™, ≥99.99% metals basis

Storage

Argon charged, Room temperature

Shipped In

Normal

Grade

PrimorTrace™

Purity

≥99.99% metals basis

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]