4-Methoxy-3-propoxybenzaldehyde - ≥95% , CAS No.5922-56-5

CAS: 5922-56-5 Cat. No.: M1069774 分子式: C₁₁H₁₄O₃ 分子量: 194.23 EC番号: 192-237-2 PubChem CID: 592109

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCOC1=C(C=CC(=C1)C=O)OC
• IUPAC Name: 4-methoxy-3-propoxybenzaldehyde
• InChIKey: OQGTYVGUCWWYNK-UHFFFAOYSA-N
• INCHI: 1S/C11H14O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h4-5,7-8H,3,6H2,1-2H3
• 異性体SMILES: CCCOC1=C(C=CC(=C1)C=O)OC
• PubChem CID: 592109
• 分子量: 194.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• 分子量: 194.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 170.000
• 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