2,5-Dimethyl-3(2H)-Furanone - ≥98% , CAS No.14400-67-0

CAS: 14400-67-0 Cat. No.: D102990 Molecular Weight: 112.12 EC Number: 238-365-5

GRADE & PURITY ≥98%

Synonyms

Coenzyme A, S-octanoate | MFCD00052571 | (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octyloxy)tetrahydro-2H-pyran-3,4,5-triol | 2,5-dimethyl-furan-3-one | 2,5-dimethylfuran-3-one | TS-01561 | Q27266196 | D3795 | s6298 | 2,4,6-Trimethylbenzylmercaptan | 73O869QG

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Coenzyme A, S-octanoate | MFCD00052571 | (2R, 3S, 4S, 5R, 6S)-2-(Hydroxymethyl)-6-(octyloxy)tetrahydro-2H-pyran-3, 4, 5-triol | 2, 5-dimethyl-furan-3-one | 2, 5-dimethylfuran-3-one | TS-01561 | Q27266196 | D3795 | s6298 | 2, 4, 6-Trimethylbenzylmercaptan | 73O869QG

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755824
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755824
• Canonical Smiles: CC1C(=O)C=C(O1)C
• IUPAC Name: 2,5-dimethylfuran-3-one
• InChIKey: ASOSVCXGWPDUGN-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
• Isomeric SMILES: CC1C(=O)C=C(O1)C
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 112.12
• Reaxy-Rn: 1281028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1281028&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: Furanones
• Alternative Parents: Vinylogous esters Cyclic ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 3-furanone - Vinylogous ester - Cyclic ketone - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone 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: Air Sensitive
• Refractive Index: 1.48
• Flash Point(°C): 52 °C
• Boil Point(°C): 259-261°C
• Molecular Weight: 112.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 147.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1