CALCIUM SORBATE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | CALCIUM SORBATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7492-55-9 |
| Regnum |
166.110 182.3225 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6433506 |
| IUPAC Name | calcium;(2E,4E)-hexa-2,4-dienoate |
| InChI | InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+; |
| InChI Key | MCFVRESNTICQSJ-RJNTXXOISA-L |
| Canonical SMILES | CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2] |
| Molecular Formula | C12H14O4Ca |
| Wikipedia | calcium sorbate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 262.318 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 117.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 C I A C D S C A A A A A A A A A A I C A A A A E A I B A A A A Q A A E A A A A A A A g Y 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 | 262.052 |
| Exact Mass | 262.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - 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 - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire