CALCIUM STEAROYL-2-LACTYLATE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | CALCIUM STEAROYL-2-LACTYLATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5793-94-2 |
| Regnum |
176.170 177.1200 172.844 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22037 |
| IUPAC Name | calcium;2-(2-octadecanoyloxypropanoyloxy)propanoate |
| InChI | InChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2 |
| InChI Key | OEUVSBXAMBLPES-UHFFFAOYSA-L |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2] |
| Molecular Formula | C42H78O8Ca; C38H70O8Ca, C40H74O8Ca (major components) |
| Wikipedia | sodium stearoyl lactylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 895.282 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 42 |
| Complexity | 457.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 P 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 B S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A F A A A A B A B I A A A Q C A A A E A A A C A A G I y K C 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 | 186.0 |
| Monoisotopic Mass | 894.575 |
| Exact Mass | 894.575 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 61 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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 | Tricarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tricarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid salt - Carboxylic acid ester - Organic calcium salt - 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
From ClassyFire