Methyl 4-(2，2-diethoxyethoxy)benzoate - ≥95% , CAS No.93749-47-4

CAS: 93749-47-4 Cat. No.: M710520 Summenformel: C₁₄H₂₀O₅ Molekulargewicht: 268.3 PubChem CID: 10084384

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(COC1=CC=C(C=C1)C(=O)OC)OCC

IUPAC Name

methyl 4-(2,2-diethoxyethoxy)benzoate

InChIKey

XSRLBZFGEQXSLU-UHFFFAOYSA-N

INCHI

1S/C14H20O5/c1-4-17-13(18-5-2)10-19-12-8-6-11(7-9-12)14(15)16-3/h6-9,13H,4-5,10H2,1-3H3

Isomere SMILES

CCOC(COC1=CC=C(C=C1)C(=O)OC)OCC

PubChem CID

10084384

Molekulargewicht

268.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 268.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 268.131 Da
• Monoisotopic Mass: 268.131 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 242.000
• 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