SODIUM HYDROGEN DL-MALATE
General Information
| Synonyms: | MALIC ACID MONOSODIUM SALT |
| Chemical Names: | MONOSODIUM DL-MALATE; MONOSODIUM 2-HYDROXYBUTANEDIOIC ACID MONOSODIUM SALT |
| CAS number: | 3105-51-9 |
| INS: | 350(i) |
| Functional Class: |
Food Additives ACIDITY_REGULATOR HUMECTANT |
From apps.who.int
Evaluations
| Evaluation year: | 1982 |
| ADI: | NOT SPECIFIED |
| Meeting: | 26 |
| Specs Code: | N |
| Comments: | Included in the group ADI for DL-malic acid and its sodium, potassium and calcium salts |
| Report: | TRS 683-JECFA 26/30 |
| Tox Monograph: | NOT PREPARED |
| Specification: | FAO JECFA Monographs 3-JECFA 67/47. R |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 197014 |
| IUPAC Name | sodium;2-hydroxybutanedioate |
| InChI | InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-2 |
| InChI Key | DOJOZCIMYABYPO-UHFFFAOYSA-L |
| Canonical SMILES | C(C(C(=O)[O-])O)C(=O)[O-].[Na+] |
| Molecular Formula | Hemihydrate: C4H4Na2O5½ H2O; Trihydrate: C4H4Na2O53H2O |
| Wikipedia | sodium malate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 155.061 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Complexity | 118.0 |
| 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 C B S g g A I A C A A A A g 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 E B Q A A A A A Q A A F I A A B A A B D 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 | 101.0 |
| Monoisotopic Mass | 154.996 |
| Exact Mass | 154.996 |
| Compound Is Canonicalized | True |
| Formal Charge | -1 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem