methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate

• ChemBase ID: 43915
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: C(=O)(c1cc(OCCOc2ccc(C(=O)C)cc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)OCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H18O5/c1-13(19)14-6-8-16(9-7-14)22-10-11-23-17-5-3-4-15(12-17)18(20)21-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: GFRMYEBQAQGMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate
• IUPAC Traditional name: methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate
• Synonyms: methyl 3-[2-(4-acetylphenoxy)ethoxy]benzenecarboxylate; Methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate; Methyl 3-[2-(4-acetylphenoxy)ethoxy]-benzenecarboxylate

Database IDs

• CAS Number: 937601-97-3
• MDL Number: MFCD08689776
• PubChem SID: 162048678
• PubChem CID: 18526189

CALCULATED PROPERTIES

• Acid pKa: 16.273409
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0207486
• LogD (pH = 7.4): 3.0207486
• Log P: 3.0207486
• Molar Refractivity: 85.5015 cm^3
• Polarizability: 33.119816 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%