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

CAS: 52480-43-0 Cat. No.: D154278 Molecular Weight: 124.14 Beilstein Registry Number: 17(5)9,428 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

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

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(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
• Isomeric SMILES: CC1=C(OC(=C1)C=O)C
• WGK Germany: 3
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: light & Moisture & air sensitive
• Refractive Index: 1.53
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 66°C(lit.)
• Boil Point(°C): 100°C/12mmHg(lit.)
• Molecular Weight: 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