Methyl 2-(4-hydroxy-2-methylphenoxy)acetate - ≥97% , CAS No.317319-10-1

CAS: 317319-10-1 Cat. No.: M731168 Formula: C₁₀H₁₂O₄ Peso molecolare: 196.2 PubChem CID: 23549552

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CC1=C(C=CC(=C1)O)OCC(=O)OC
• IUPAC Name: methyl 2-(4-hydroxy-2-methylphenoxy)acetate
• InChIKey: MKWKLYFKRYJIKT-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5,11H,6H2,1-2H3
• Isomeri SMILES: CC1=C(C=CC(=C1)O)OCC(=O)OC
• CAS alternativo: 317319-10-1
• PubChem CID: 23549552
• Peso molecolare: 196.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: 4-alkoxyphenols Phenoxy compounds Phenol ethers Meta cresols Toluenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - 4-alkoxyphenol - Phenoxy compound - M-cresol - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Toluene - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 196.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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