4,5-Dimethylfurfural - ≥97% , CAS No.52480-43-0

CAS: 52480-43-0 Cat. No.: D154278 Summenformel: C₇H₈O₂ Molekulargewicht: 124.14 Beilstein Registry Number: 17(5)9,428 EG-Nummer: 672-145-3

GRADE & PURITY ≥97%

Synonyms

D2639 | GEO-01189 | SCHEMBL752776 | J-640031 | 4,5-dimethyl-2-furaldehyde | 4,5-dimethyl-2-furancarboxaldehyde | MFCD00085030 | InChI=1/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H | 4,5-dimethyl-2-furancarbaldehyde | 4.5-Dimethyl-2-furaldehyde | DTXSID70349175

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Übersicht

2,6-Dimethyl-4-pyrrone has been reported to undergo photochemical rearrangement to afford 4,5-dimethyl-2-furaldehyde. Mechanism of this photorearrangement has been described.

Specifications

Synonyme

D2639 | GEO-01189 | SCHEMBL752776 | J-640031 | 4,5-dimethyl-2-furaldehyde | 4,5-dimethyl-2-furancarboxaldehyde | MFCD00085030 | InChI=1/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H | 4,5-dimethyl-2-furancarbaldehyde | 4.5-Dimethyl-2-furaldehyde | DTXSID70349175

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(OC(=C1)C=O)C
• IUPAC Name: 4,5-dimethylfuran-2-carbaldehyde
• InChIKey: JPTPEPVCVXGNJM-UHFFFAOYSA-N
• INCHI: 1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
• Isomere SMILES: CC1=C(OC(=C1)C=O)C
• WGK Deutschland: 3
• Molekulargewicht: 124.14
• Beilstein: 17(5)9,428
• Reaxy-Rn: 107585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Aldehydes
          • Ebene6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light & Moisture & air sensitive
• Brechungsindex: 1.53
• Flammpunkt (°F): 150.8 °F
• Flammpunkt (°C): 66°C(lit.)
• Siedepunkt (°C): 100°C/12mmHg(lit.)
• Molekulargewicht: 124.140 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 124.052 Da
• Monoisotopic Mass: 124.052 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 111.000
• 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