Ethyl 2-(4-hydroxyphenoxy)propanoate - ≥95% , CAS No.65343-67-1

CAS: 65343-67-1 Cat. No.: E304290 Formule: C₁₁H₁₄O₄ Poids moléculaire: 210.23

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Pubchem Sid

488194173

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194173

Sourires canoniques

CCOC(=O)C(C)OC1=CC=C(C=C1)O

IUPAC Name

ethyl 2-(4-hydroxyphenoxy)propanoate

InChIKey

ILYSHPJWNMPBPE-UHFFFAOYSA-N

INCHI

1S/C11H14O4/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10/h4-8,12H,3H2,1-2H3

Isomères SMILES

CCOC(=O)C(C)OC1=CC=C(C=C1)O

CAS alternatif

71301-98-9

Poids moléculaire

210.23

Reaxy-Rn

6400730

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6400730&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acid esters
• Alternative Parents: Phenoxyacetic acid derivatives 4-alkoxyphenols Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid ester - Phenoxyacetate - 4-alkoxyphenol - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°C): 124.1°C
• Point d'ébullition (°C): 327.4°C at 760 mmHg
• Poids moléculaire: 210.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 197.000
• 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