Methyl 2-keto-L-gulonate - ≥95% , CAS No.3031-98-9

CAS: 3031-98-9 Cat. No.: M169410 Molecular Weight: 208.169

GRADE & PURITY ≥95%

Synonyms

D81974 | Methyl L-xylohexulosonate | Methyl L-xylo-hexulosonate | Methyl 2-keto-L-gulonate | NSC163924 | NSC-163924 | WLN: Q1YQYQYQVVO1 | Methyl L-xylo-Hex-2-ulosonate (Methyl L-Sorbosonate) | IF3VWH6PCF | ASCORBIC ACID IMPURITY D [EP IMPURITY] | L-xylo-2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

D81974 | Methyl L-xylohexulosonate | Methyl L-xylo-hexulosonate | Methyl 2-keto-L-gulonate | NSC163924 | NSC-163924 | WLN: Q1YQYQYQVVO1 | Methyl L-xylo-Hex-2-ulosonate (Methyl L-Sorbosonate) | IF3VWH6PCF | ASCORBIC ACID IMPURITY D [EP IMPURITY] | L-xylo-2

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488188607
• Canonical Smiles: COC(=O)C(=O)C(C(C(CO)O)O)O
• IUPAC Name: methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• InChIKey: KPHIBLNUVRGOGU-LMVFSUKVSA-N
• INCHI: 1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m0/s1
• Isomeric SMILES: COC(=O)C(=O)[C@H]([C@@H]([C@H](CO)O)O)O
• Molecular Weight: 208.169
• Reaxy-Rn: 2644687
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2644687&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Hexoses Fatty acid esters Beta hydroxy acids and derivatives Beta-hydroxy ketones Alpha-keto acids and derivatives Acyloins Methyl esters Alpha-hydroxy ketones Secondary alcohols Polyols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hexose monosaccharide - Beta-hydroxy acid - Fatty acid ester - Sugar acid - Acyloin - Alpha-keto acid - Beta-hydroxy ketone - Fatty acyl - Hydroxy acid - Keto acid - Monosaccharide - Alpha-hydroxy ketone - Methyl ester - Carboxylic acid ester - Ketone - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Polyol - Organic oxide - Alcohol - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
• 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.
• Molecular Weight: 208.170 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 208.058 Da
• Monoisotopic Mass: 208.058 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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