ethyl 3-(4-methoxyphenyl)propanoate

• ChemBase ID: 306163
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1c(ccc(c1)CCC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C12H16O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
• InChIKey: BDSDTKZBFYSNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-methoxyphenyl)propanoate
• Synonyms: Ethyl 3-(4-methoxyphenyl)propanoate

Database IDs

• CAS Number: 22767-72-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4005935
• LogD (pH = 7.4): 2.4005935
• Log P: 2.4005935
• Molar Refractivity: 57.9475 cm^3
• Polarizability: 22.815338 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil