CALCIUM PROPIONATE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | CALCIUM PROPIONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4075-81-4 |
| Regnum |
179.45 136.110 150.141 150.161 133.124 133.179 133.123 133.169 133.173 136.115 181.23 184.1221 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19999 |
| IUPAC Name | calcium;propanoate |
| InChI | InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 |
| InChI Key | BCZXFFBUYPCTSJ-UHFFFAOYSA-L |
| Canonical SMILES | CCC(=O)[O-].CCC(=O)[O-].[Ca+2] |
| Molecular Formula | C6H10O4Ca |
| Wikipedia | calcium propionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 34.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 80.3 |
| Monoisotopic Mass | 186.02 |
| Exact Mass | 186.02 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| 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 | |
| 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. |
From ClassyFire