ethyl 4-(4-acetyl-2-methoxyphenoxy)butanoate

• ChemBase ID: 159356
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: c1(c(ccc(c1)C(=O)C)OCCCC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CCCOc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C15H20O5/c1-4-19-15(17)6-5-9-20-13-8-7-12(11(2)16)10-14(13)18-3/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: MKKVQFXWAOWFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-acetyl-2-methoxyphenoxy)butanoate
• IUPAC Traditional name: ethyl 4-(4-acetyl-2-methoxyphenoxy)butanoate
• Synonyms: 4-(4-Acetyl-2-methoxyphenoxy)-butanoic Acid Ethyl Ester

Database IDs

• CAS Number: 174884-21-0
• PubChem SID: 162253491
• PubChem CID: 60562321

CALCULATED PROPERTIES

• Acid pKa: 16.142216
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7219101
• LogD (pH = 7.4): 1.7219101
• Log P: 1.7219101
• Molar Refractivity: 74.4439 cm^3
• Polarizability: 29.09985 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Formamide
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A186530

A photolabile linker for the solid-phase synthesis of 4-substituted 1,2,3-triazoles.

REFERENCES

• Qvortrup, K. et al.; Chem. Commun. 47, 3278 (2011)