3-Methoxybutyraldehyde - ≥95% , CAS No.5281-76-5

CAS: 5281-76-5 Cat. No.: M1032671 Summenformel: C₅H₁₀O₂ Molekulargewicht: 102.130 EG-Nummer: 106-106-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CC(CC=O)OC
• IUPAC Name: 3-methoxybutanal
• InChIKey: VVXNMKJDQVBOLT-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
• Molekulargewicht: 102.130

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-hydrogen aldehydes
• Alternative Parents: Dialkyl ethers Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydrogen aldehyde - Ether - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 102.130 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 52.000
• 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