Calcium propionate - analytical standard , CAS No.4075-81-4

CAS: 4075-81-4 Cat. No.: C112471 Formula: C₆H₁₀CaO₄ Molecular Weight: 186.22 Beilstein Registry Number: 3698682 EC Number: 223-795-8

GRADE & PURITY Analytical standard

Synonyms

AKOS015903218 | CALCIUM PROPIONATE [WHO-DD] | INS NO.282 | 8AI80040KW | Propanoic acid, calcium salt | Propanoic acid, calcium salt (2:1) | Calcium dipropionate | Calcium propionate;Bioban-C; Calcium dipropionate | CALCIUM PROPIONATE [HSDB] | calciumpropi

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015903218 | CALCIUM PROPIONATE [WHO-DD] | INS NO.282 | 8AI80040KW | Propanoic acid, calcium salt | Propanoic acid, calcium salt (2:1) | Calcium dipropionate | Calcium propionate;Bioban-C; Calcium dipropionate | CALCIUM PROPIONATE [HSDB] | calciumpropi

Specifications & Purity

analytical standard

Storage

Desiccated,Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528769261

Canonical Smiles

CCC(=O)[O-].CCC(=O)[O-].[Ca+2]

IUPAC Name

calcium;propanoate

InChIKey

BCZXFFBUYPCTSJ-UHFFFAOYSA-L

INCHI

1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2

Isomeric SMILES

CCC(=O)[O-].CCC(=O)[O-].[Ca+2]

WGK Germany

2

RTECS

UE8450000

Molecular Weight

186.22

Beilstein

3698682

Reaxy-Rn

3698682

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3698682&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid salts
• Alternative Parents: Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Carboxylic acid 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 carboxylic acid salts. These are ionic derivatives of carboxylic acid.
• External Descriptors: dicarboxylic acid

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

• Melt Point(°C): 300°C
• Molecular Weight: 186.220 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 186.02 Da
• Monoisotopic Mass: 186.02 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 34.600
• 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