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

• ChemBase ID: 146821
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: CCOc1cccc(c1)/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1cccc(c1)OCC
• InChI: InChI=1S/C13H16O3/c1-3-15-12-7-5-6-11(10-12)8-9-13(14)16-4-2/h5-10H,3-4H2,1-2H3/b9-8+
• InChIKey: HCKOJKUUNSOANP-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57293-23-9
• MDL Number: MFCD02683511
• PubChem SID: 24877585; 162241013
• PubChem CID: 6003776

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: 24.487322 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 316 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.556(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 528455

Packaging
5 g in glass bottle