Calcium benzoate - ≥97% , CAS No.2090-05-3

CAS: 2090-05-3 Cat. No.: C333116 Fórmula: (C₆H₅CO₂)₂Ca•xH₂O Peso molecular: 282.32(anhydrous basis) Número EC: 218-235-4

CALIDAD & PUREZA ≥97%

Synonyms

Calcium dibenzoate | EINECS 218-235-4 | CALCIUM BENZOATE [FCC] | INS-213 | CALCIUM BENZOATE (E 213) | Benzoic acid, calcium salt (2:1) | CALCIUM BENZOATE [USP-RS] | E213 | E-213 | Q414509 | UNII-3QDE968MKD | Calcium benzoate | ?Benzoic acid calcium | 3QDE

Storage

Room temperature

Shipped In

Normal

Descripción general

Calcium benzoate hydrate is used in used in the food industry as a preservative.

Especificaciones

Sinónimos

Calcium dibenzoate | EINECS 218-235-4 | CALCIUM BENZOATE [FCC] | INS-213 | CALCIUM BENZOATE (E 213) | Benzoic acid, calcium salt (2:1) | CALCIUM BENZOATE [USP-RS] | E213 | E-213 | Q414509 | UNII-3QDE968MKD | Calcium benzoate | ?Benzoic acid calcium | 3QDE

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504753843

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753843

Sonrisas canónicas

C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ca+2]

IUPAC Name

calcium;dibenzoate

InChIKey

NSQPPSOSXWOZNH-UHFFFAOYSA-L

INCHI

1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

Isómeros SMILES

C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ca+2]

Peso molecular

282.32(anhydrous basis)

Reaxy-Rn

5859539

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5859539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzoic acid - Benzoyl - 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 - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (2.6 g/100ml at 0°C).
• Peso molecular: 282.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 282.02 Da
• Monoisotopic Mass: 282.02 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 98.000
• 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

XLogP3