ethyl 3-(2-ethoxyphenyl)prop-2-enoate

• ChemBase ID: 147212
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: CCOc1ccccc1/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccccc1OCC
• InChI: InChI=1S/C13H16O3/c1-3-15-12-8-6-5-7-11(12)9-10-13(14)16-4-2/h5-10H,3-4H2,1-2H3
• InChIKey: WJRLRVSUBGIUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-ethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(2-ethoxyphenyl)prop-2-enoate
• Synonyms: Ethyl 2-ethoxycinnamate; 2-乙氧基肉桂酸乙酯

Database IDs

• CAS Number: 50636-22-1
• EC Number: 256-670-1
• MDL Number: MFCD00017275
• PubChem SID: 24877584; 162241403
• PubChem CID: 5885700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0712583
• LogD (pH = 7.4): 3.0712583
• Log P: 3.0712583
• Molar Refractivity: 63.7894 cm^3
• Polarizability: 24.48883 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 310 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.56(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: C2H5OC6H4CH=CHCO2C2H5

DETAILS

Sigma Aldrich - 528447

Packaging
5 mL in glass bottle