Di-p-toluoyl-D-tartaric acid monohydrate - ≥98% , CAS No.71607-31-3

CAS: 71607-31-3 Cat. No.: T120025 Peso molecular: 404.37 Número EC: 615-311-2

GRADE & PURITY ≥98%

Synonyms

Di-p-toluoyl-D-tartaric acid monohydrate | AKOS015895967 | (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;hydrate | (2S,3S)-2,3-bis(4-methylbenzoyloxy)succinic acid hydrate | 2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--water (1/1) | AS-31023 | M

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Di-p-toluoyl-D-tartaric acid monohydrate | AKOS015895967 | (2S, 3S)-2, 3-bis[(4-methylbenzoyl)oxy]butanedioic acid;hydrate | (2S, 3S)-2, 3-bis(4-methylbenzoyloxy)succinic acid hydrate | 2, 3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--water (1/1) | AS-31023 | M

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488198014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198014
• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.O
• IUPAC Name: (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;hydrate
• InChIKey: FOTRUJUPLHRVNU-MOGJOVFKSA-N
• INCHI: 1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t15-,16-;/m0./s1
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.O
• WGK Alemania: 3
• Peso molecular: 404.37
• Reaxy-Rn: 14645970
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14645970&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Toluenes Monosaccharides Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Monosaccharide - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propiedades químicas y físicas

• Rotación específica [α]: +142 (c=1 in methanol)
• Punto de fusión (°C): 163-165°C
• Peso molecular: 404.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 404.111 Da
• Monoisotopic Mass: 404.111 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3