4-Ethoxybenzoic Acid Ethyl Ester - ≥97%(GC) , CAS No.23676-09-7

CAS: 23676-09-7 Cat. No.: E136135 Molecular Weight: 194.23 EC Number: 245-818-0

GRADE & PURITY ≥97%(GC)

Synonyms

W-107387 | Ethyl para-ethoxybenzoate | 4-ethoxyethylbenzoate | 4-Amino-picolinsaure | 4-Ethoxy ethylbenzoate | 4-Ethoxybenzoic acid-ethyl ester | E0524 | AC-19626 | Ethyl 4-ethoxybenzoate, AldrichCPR | EINECS 245-818-0 | ethyl-4-ethoxybenzoate | Ethyl4-et

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

W-107387 | Ethyl para-ethoxybenzoate | 4-ethoxyethylbenzoate | 4-Amino-picolinsaure | 4-Ethoxy ethylbenzoate | 4-Ethoxybenzoic acid-ethyl ester | E0524 | AC-19626 | Ethyl 4-ethoxybenzoate, AldrichCPR | EINECS 245-818-0 | ethyl-4-ethoxybenzoate | Ethyl4-et

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488186603
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186603
• Canonical Smiles: CCOC1=CC=C(C=C1)C(=O)OCC
• IUPAC Name: ethyl 4-ethoxybenzoate
• InChIKey: HRAQMGWTPNOILP-UHFFFAOYSA-N
• INCHI: 1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCOC1=CC=C(C=C1)C(=O)OCC
• Molecular Weight: 194.23
• Reaxy-Rn: 2692236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2692236&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix with water
• Refractive Index: 1.52
• Boil Point(°C): 275°C
• Molecular Weight: 194.230 g/mol
• XLogP3: 3.200
• 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: 171.000
• 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