methyl 4-[3-(4-acetylphenoxy)propoxy]benzoate

• ChemBase ID: 43923
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: C(=O)(c1ccc(cc1)OCCCOc1ccc(C(=O)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H20O5/c1-14(20)15-4-8-17(9-5-15)23-12-3-13-24-18-10-6-16(7-11-18)19(21)22-2/h4-11H,3,12-13H2,1-2H3
• InChIKey: YLQJINLHVKFLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937602-04-5
• MDL Number: MFCD08689782
• PubChem SID: 162048686
• PubChem CID: 18526193

CALCULATED PROPERTIES

• Acid pKa: 16.27594
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0807083
• LogD (pH = 7.4): 3.0807083
• Log P: 3.0807083
• Molar Refractivity: 90.3669 cm^3
• Polarizability: 34.95779 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

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

Product Information

• Purity: >95%