Calcium acetate monohydrate - ACS, ≥99% , CAS No.5743-26-0

CAS: 5743-26-0 Cat. No.: C100141 Formula: Ca(CH₃CO₂)₂ · H₂O Molecular Weight: 176.18 EC Number: 611-528-1

GRADE & PURITY ACS, ≥99%

Synonyms

CALCIUM ACETATE HYDROUS [WHO-DD] | calcium acetate--water (1/1) | Calcium acetate monohydrate, ACS | 7ZA48GIM5H | CALCIUM ACETATE MONOHYDRATE [MI] | Calcium acetate hydrate | D02257 | Calcium acetate hydrate(Chunks or pellets) | Calcium acetate monohydrat

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

CALCIUM ACETATE HYDROUS [WHO-DD] | calcium acetate--water (1/1) | Calcium acetate monohydrate, ACS | 7ZA48GIM5H | CALCIUM ACETATE MONOHYDRATE [MI] | Calcium acetate hydrate | D02257 | Calcium acetate hydrate(Chunks or pellets) | Calcium acetate monohydrat

Specifications & Purity

ACS, ≥99%

Storage

Desiccated,Room temperature

Shipped In

Normal

Grade

ACS

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 508811934
• Canonical Smiles: CC(=O)[O-].CC(=O)[O-].O.[Ca+2]
• IUPAC Name: calcium;diacetate;hydrate
• InChIKey: XQKKWWCELHKGKB-UHFFFAOYSA-L
• INCHI: 1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
• Isomeric SMILES: CC(=O)[O-].CC(=O)[O-].O.[Ca+2]
• WGK Germany: 1
• RTECS: AF7875000
• Molecular Weight: 176.18
• Reaxy-Rn: 3730462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3730462&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid salts
          • Level6 Acetate salts

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid salts
• Direct Parent: Acetate salts
• Alternative Parents: Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Acetate salt - Organic calcium salt - Monocarboxylic acid or derivatives - 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 acetate salts. These are organic compounds containing acetic acid as its acid component.
• External Descriptors: hydrate

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: Soluble in water. Slightly soluble in methanol and hydrazine. Insoluble in ethanol, acetone and benzene.
• Sensitivity: moisture sensitive
• Molecular Weight: 176.180 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 176 Da
• Monoisotopic Mass: 176 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 25.500
• 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: 4

XLogP3