SODIUM DIACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SODIUM DIACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 126-96-5 |
| Regnum |
184.1754 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23662384 |
| IUPAC Name | sodium;acetic acid;acetate |
| InChI | InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1 |
| InChI Key | BHZOKUMUHVTPBX-UHFFFAOYSA-M |
| Canonical SMILES | CC(=O)O.CC(=O)[O-].[Na+] |
| Molecular Formula | C4H7NaO4·nH2O (n = 0 or 3) |
| Wikipedia | sodium diacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.086 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 65.6 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g O 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 A A A A A A A A A A A G g A A C A A A A A C A g A A C C A A A A g A I A A C Q 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 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 | 77.4 |
| Monoisotopic Mass | 142.024 |
| Exact Mass | 142.024 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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 | Carboxylic acid salts |
| Direct Parent | Acetate salts |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Acetate salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component. |
From ClassyFire