D-Saccharic acid 1,4-lactone monohydrate - ≥98% , CAS No.61278-30-6

CAS: 61278-30-6 Cat. No.: S121083 Molecular Weight: 210.14 Beilstein Registry Number: 85594 PubChem CID: 20055579

GRADE & PURITY ≥98%

Synonyms

D-Glucaric acid-1,4-lactone | D-Saccharolactone

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

D-Glucaric acid-1, 4-lactone | D-Saccharolactone

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768880
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768880
• Canonical Smiles: C1(C(C(=O)OC1C(C(=O)O)O)O)O.O
• IUPAC Name: (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid;hydrate
• InChIKey: NPFKVZHSFSFLPU-QGBSHYGGSA-N
• INCHI: 1S/C6H8O7.H2O/c7-1-2(8)6(12)13-4(1)3(9)5(10)11;/h1-4,7-9H,(H,10,11);1H2/t1-,2-,3+,4+;/m1./s1
• Isomeric SMILES: [C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O.O
• WGK Germany: 3
• PubChem CID: 20055579
• Molecular Weight: 210.14
• Beilstein: 85594

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Oxolanes Secondary alcohols Carboxylic acid esters 1,2-diols Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Gamma butyrolactone - Hydroxy acid - Oxolane - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: water: 50 mg/mL, clear, colorless to faintly yellow.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 91 - 93 °C
• Molecular Weight: 210.140 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 210.038 Da
• Monoisotopic Mass: 210.038 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

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