ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 41991
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=C\c1ccc(cc1)OC)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+
• InChIKey: DHNGCHLFKUPGPX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate; ethyl 3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl p-methoxycinnamate; ethyl 3-(4-methoxyphenyl)prop-2-enoate
• Synonyms: Ethyl 3-(4-methoxyphenyl)acrylate; Ethyl 4-methoxycinnamate; (E)-Ethyl 3-(4-methoxyphenyl)acrylate

Database IDs

• CAS Number: 144261-46-1; 24393-56-4; 1929-30-2; 99880-64-5
• MDL Number: MFCD00026906
• PubChem SID: 162046754
• PubChem CID: 5281783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7144504
• LogD (pH = 7.4): 2.7144504
• Log P: 2.7144504
• Molar Refractivity: 59.0408 cm^3
• Polarizability: 22.645004 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%; 97%