4-Hydroxy-3-methylfuran-2(5H)-one - ≥97% , CAS No.516-09-6

CAS: 516-09-6 Cat. No.: H635952 Molecular Weight: 114.10

GRADE & PURITY ≥97%

Synonyms

4-hydroxy-3-methylfuran-2(5H)-one | AS-39459 | 5-Hydroxy-4-methylfuran-3(2H)-one | 3-Methyl-4-hydroxy-5H-furan-2-one | AFKQLNRCQPXHOF-UHFFFAOYSA-N | SCHEMBL15962395 | I+/--MethyltetronsA currencyure | DTXSID00716154 | MFCD01860143 | starbld0042810 | 4-Hyd

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4-hydroxy-3-methylfuran-2(5H)-one | AS-39459 | 5-Hydroxy-4-methylfuran-3(2H)-one | 3-Methyl-4-hydroxy-5H-furan-2-one | AFKQLNRCQPXHOF-UHFFFAOYSA-N | SCHEMBL15962395 | I+/--MethyltetronsA currencyure | DTXSID00716154 | MFCD01860143 | starbld0042810 | 4-Hyd

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(COC1=O)O
• IUPAC Name: 3-hydroxy-4-methyl-2H-furan-5-one
• InChIKey: AFKQLNRCQPXHOF-UHFFFAOYSA-N
• INCHI: 1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3
• Isomeric SMILES: CC1=C(COC1=O)O
• Alternate CAS: 516-09-6
• Molecular Weight: 114.10

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 acids Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Enols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-furanone - Enoate ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Enol - Monocarboxylic acid or derivatives - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - 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

• Molecular Weight: 114.100 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 114.032 Da
• Monoisotopic Mass: 114.032 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 157.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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