Di-p-toluoyl-L-tartaric acid - ≥99% , CAS No.32634-66-5

CAS: 32634-66-5 Cat. No.: D196348 Molecular Weight: 386.35 Beilstein Registry Number: 2022481 EC Number: 251-131-7

GRADE & PURITY ≥99%

Synonyms

(-)-Di-p-toluoyl-L-tartaric acid | (2R,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid | (−)-O,O′-Di-p-toluoyl-L-tartaric acid | L-(-)-DTTA

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(-)-Di-p-toluoyl-L-tartaric acid | (2R, 3S)-2, 3-bis(4-methylbenzoyloxy)butanedioic acid | (−)-O, O′-Di-p-toluoyl-L-tartaric acid | L-(-)-DTTA

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• 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
• IUPAC Name: (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
• InChIKey: CMIBUZBMZCBCAT-HZPDHXFCSA-N
• INCHI: 1S/C20H18O8/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)/t15-,16-/m1/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
• WGK Germany: 3
• Molecular Weight: 386.35
• Beilstein: 2022481
• Reaxy-Rn: 1510986
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1510986&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Toluenes Monosaccharides Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Toluene - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Carboxylic acid ester - Carboxylic acid - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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
• Specific Rotation[α]: -139 ° (C=1, EtOH)
• Melt Point(°C): 164-170°C
• Molecular Weight: 386.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 386.1 Da
• Monoisotopic Mass: 386.1 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 28
• 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: 1