Di-tert-butyl L-(+)-Tartrate - ≥97%(GC) , CAS No.117384-45-9

CAS: 117384-45-9 Cat. No.: D154388 Molecular Weight: 262.3 Beilstein Registry Number: 5026720

GRADE & PURITY ≥97%(GC)

Synonyms

(2R,3R)-Di-tert-butyl2,3-dihydroxysuccinate | J-003612 | Di-tert-butyl L-(+)-Tartrate | MFCD00192000 | D3898 | di-t-butyl l-tartrate | DTXSID90433161 | L-(+)-Tartaric Acid Di-tert-Butyl Ester | SCHEMBL8030378 | AS-44026 | ditert-butyl (2R,3R)-2,3-dihydrox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R, 3R)-Di-tert-butyl2, 3-dihydroxysuccinate | J-003612 | Di-tert-butyl L-(+)-Tartrate | MFCD00192000 | D3898 | di-t-butyl l-tartrate | DTXSID90433161 | L-(+)-Tartaric Acid Di-tert-Butyl Ester | SCHEMBL8030378 | AS-44026 | ditert-butyl (2R, 3R)-2, 3-dihydrox

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C(C(C(=O)OC(C)(C)C)O)O
• IUPAC Name: ditert-butyl (2R,3R)-2,3-dihydroxybutanedioate
• InChIKey: ITWOKJQQGHCDBL-HTQZYQBOSA-N
• INCHI: 1S/C12H22O6/c1-11(2,3)17-9(15)7(13)8(14)10(16)18-12(4,5)6/h7-8,13-14H,1-6H3/t7-,8-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)[C@@H]([C@H](C(=O)OC(C)(C)C)O)O
• WGK Germany: 3
• Molecular Weight: 262.3
• Beilstein: 5026720
• Reaxy-Rn: 15202851
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15202851&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Monosaccharides Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters 1,2-diols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Dicarboxylic acid or derivatives - Monosaccharide - Fatty acyl - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Organooxygen compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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]: 11° (C=1,Acetone)
• Melt Point(°C): 90 °C
• Molecular Weight: 262.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 262.142 Da
• Monoisotopic Mass: 262.142 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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