Ethyl 3-(3，4，5-trimethoxyphenyl)propanoate - ≥98% , CAS No.70311-20-5

CAS: 70311-20-5 Cat. No.: E698512 Molecular Weight: 268.31 PubChem CID: 622665

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCC1=CC(=C(C(=C1)OC)OC)OC
• IUPAC Name: ethyl 3-(3,4,5-trimethoxyphenyl)propanoate
• InChIKey: AYBWQZGGKFGQLB-UHFFFAOYSA-N
• INCHI: 1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3
• Isomeric SMILES: CCOC(=O)CCC1=CC(=C(C(=C1)OC)OC)OC
• PubChem CID: 622665
• Molecular Weight: 268.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Fatty acid esters Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 268.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• 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: 255.000
• 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