ethyl 3-(3-methoxyphenyl)propanoate

• ChemBase ID: 287817
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O=C(OCC)CCc1cccc(OC)c1
• Canonical SMILES: CCOC(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C12H16O3/c1-3-15-12(13)8-7-10-5-4-6-11(9-10)14-2/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: JKUZROGLCCUHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7116-39-4
• MDL Number: MFCD07772957
• PubChem SID: 180673348
• PubChem CID: 584318

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: 22.81536 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%