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

• ChemBase ID: 146865
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: CCOc1ccc(cc1)/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)OCC
• InChI: InChI=1S/C13H16O3/c1-3-15-12-8-5-11(6-9-12)7-10-13(14)16-4-2/h5-10H,3-4H2,1-2H3/b10-7+
• InChIKey: XFRWZVXVZIQXFI-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-ethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-ethoxyphenyl)prop-2-enoate
• Synonyms: Ethyl trans-4-ethoxycinnamate; 反-4-乙氧基肉桂酸乙酯

Database IDs

• CAS Number: 75332-46-6
• EC Number: 216-130-8
• MDL Number: MFCD02683512
• PubChem SID: 162241057; 24877589
• PubChem CID: 5357003

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: 24.486542 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 528471

Packaging
1 g in glass bottle