methyl 4-[(4-methylphenyl)methoxy]benzoate

• ChemBase ID: 42607
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(c1ccc(OCc2ccc(cc2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1ccc(cc1)C
• InChI: InChI=1S/C16H16O3/c1-12-3-5-13(6-4-12)11-19-15-9-7-14(8-10-15)16(17)18-2/h3-10H,11H2,1-2H3
• InChIKey: MXOCZJKMELIXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-methylphenyl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(4-methylphenyl)methoxy]benzoate
• Synonyms: Methyl 4-[(4-methylbenzyl)oxy]benzenecarboxylate

Database IDs

• CAS Number: 62290-48-6
• MDL Number: MFCD01568711
• PubChem SID: 162047370
• PubChem CID: 1488839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.056946
• LogD (pH = 7.4): 4.056946
• Log P: 4.056946
• Molar Refractivity: 74.2003 cm^3
• Polarizability: 28.618153 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%