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

CAS: 71607-31-3 Cat. No.: T120025 Molecular Weight: 404.37 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198014
• Canonical Smiles: 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
• Isomeric 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 Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Specific Rotation[α]: +142 (c=1 in methanol)
• Melt Point(°C): 163-165°C
• Molecular Weight: 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