Trimagnesium Dicitrate Nonahydrate - AR , CAS No.153531-96-5

CAS: 153531-96-5 Cat. No.: M102711 Molecular Weight: 613.25 Beilstein Registry Number: 6674777 EC Number: 683-386-9

GRADE & PURITY AR

Synonyms

Magnesium 2-hydroxypropane-1,2,3-tricarboxylate--water (3/2/9) | I10B9YK3MA | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt (2:3),nonahydrate | IYQJAGXFXWIEJE-UHFFFAOYSA-H | trimagnesium;2-hydroxypropane-1,2,3-tricarboxylate;nonahydrate | 1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Magnesium 2-hydroxypropane-1, 2, 3-tricarboxylate--water (3/2/9) | I10B9YK3MA | 1, 2, 3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt (2:3), nonahydrate | IYQJAGXFXWIEJE-UHFFFAOYSA-H | trimagnesium;2-hydroxypropane-1, 2, 3-tricarboxylate;nonahydrate | 1,

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 504771120
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771120
• Canonical Smiles: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.O.O.O.O.O.[Mg+2].[Mg+2].[Mg+2]
• IUPAC Name: trimagnesium;2-hydroxypropane-1,2,3-tricarboxylate;nonahydrate
• InChIKey: IYQJAGXFXWIEJE-UHFFFAOYSA-H
• INCHI: 1S/2C6H8O7.3Mg.9H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;9*1H2/q;;3*+2;;;;;;;;;/p-6
• Isomeric SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.O.O.O.O.O.[Mg+2].[Mg+2].[Mg+2]
• WGK Germany: 3
• RTECS: TZ8552900
• Alternate CAS: 3344-18-1
• Molecular Weight: 613.25
• Beilstein: 6674777
• Reaxy-Rn: 21835099
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21835099&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• 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: Tertiary alcohols Carboxylic acid salts Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Tricarboxylic acid or derivatives - Tertiary alcohol - Carboxylic acid salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Alcohol - Organic cation - 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 613.250 g/mol
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 4
• Exact Mass: 612.057 Da
• Monoisotopic Mass: 612.057 Da
• Topological Polar Surface Area: 290.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 14

XLogP3

References

1. Yafei Guo, Chang Tan, Jian Sun, Weiling Li, Chuanwen Zhao, Jubing Zhang, Ping Lu.  (2018)  Nanostructured MgO Sorbents Derived from Organometallic Magnesium Precursors for Post-combustion CO2 Capture.  ENERGY & FUELS,      [PMID:] [10.1021/acs.energyfuels.8b00866]