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

CAS: 52480-43-0 Cat. No.: D154278 分子式: C₇H₈O₂ 分子量: 124.14 Beilstein Registry Number: 17(5)9,428 EC番号: 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

概要

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

同義語

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

仕様と純度

≥97%

保管条件

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

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CC1=C(OC(=C1)C=O)C
• WGKドイツ: 3
• 分子量: 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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: light & Moisture & air sensitive
• 屈折率: 1.53
• 引火点（°F）: 150.8 °F
• 引火点（°C）: 66°C(lit.)
• 沸点（°C）: 100°C/12mmHg(lit.)
• 分子量: 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