3-O-Ethyl-L-ascorbic Acid - Moligand™, ≥98%(HPLC)(T) , CAS No.86404-04-8

CAS: 86404-04-8 Cat. No.: O159940 Molecular Weight: 204.18 EC Number: 617-849-3

GRADE & PURITY Moligand™, ≥98%(HPLC)(T)

Synonyms

5-(1,2-Dihydroxy-ethyl)-4-ethoxy-3-hydroxy-5H-furan-2-one | 3-O-Ethylascorbic acid | 3-o-ethyl-ascorbic acid | Q-102493 | 3-O-Ethyl-L-ascorbic acid | 3-O-Ethyl-L-ascorbicacid | SCHEMBL352408 | EC 617-849-3 | O0086 | Vitamin C ethyl | (2R)-2-[(1S)-1,2-dihy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-(1, 2-Dihydroxy-ethyl)-4-ethoxy-3-hydroxy-5H-furan-2-one | 3-O-Ethylascorbic acid | 3-o-ethyl-ascorbic acid | Q-102493 | 3-O-Ethyl-L-ascorbic acid | 3-O-Ethyl-L-ascorbicacid | SCHEMBL352408 | EC 617-849-3 | O0086 | Vitamin C ethyl | (2R)-2-[(1S)-1, 2-dihy

Specifications & Purity

Moligand™, ≥98%(HPLC)(T)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504757333
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757333
• Canonical Smiles: CCOC1=C(C(=O)OC1C(CO)O)O
• IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one
• InChIKey: ZGSCRDSBTNQPMS-UJURSFKZSA-N
• INCHI: 1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
• Isomeric SMILES: CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O
• Molecular Weight: 204.18
• Reaxy-Rn: 24749166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24749166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Vinylogous esters Enoate esters Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-furanone - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 1,2-diol - Secondary alcohol - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 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

• Solubility: Soluble in Methanol
• Sensitivity: Heat Sensitive
• Specific Rotation[α]: 47° (C=1,MeOH)
• Melt Point(°C): 114 °C
• Molecular Weight: 204.180 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 204.063 Da
• Monoisotopic Mass: 204.063 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• 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