ethyl 4-oxo-4-phenylbut-2-enoate

• ChemBase ID: 151208
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: CCOC(=O)/C=C/C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: ACXLBHHUHSJENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-4-phenylbut-2-enoate; ethyl (2E)-4-oxo-4-phenylbut-2-enoate
• IUPAC Traditional name: ethyl 4-oxo-4-phenylbut-2-enoate; ethyl (2E)-4-oxo-4-phenylbut-2-enoate
• Synonyms: Ethyl 3-benzoylacrylate; 3-Benzoylacrylic acid ethyl ester; Ethyl 4-oxo-4-phenyl-2-butenoate; Ethyl 3-benzoylacrylate, predominantly trans; Ethyl 4-oxo-4-phenylbut-2-enoate; ETHYL 3-BENZOYLACRYLATE; 3-苯甲酰基丙烯酸乙酯; 3-苯甲酰丙烯酸乙酯, 主要为反式

Database IDs

• CAS Number: 17450-56-5; 15121-89-8
• EC Number: 408-040-4
• MDL Number: MFCD00011533
• Beilstein Number: 2210035
• PubChem SID: 162245365; 24855762
• PubChem CID: 5369605

CALCULATED PROPERTIES

• Acid pKa: 13.328323
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4493601
• LogD (pH = 7.4): 2.4493601
• Log P: 2.4493601
• Molar Refractivity: 57.9418 cm^3
• Polarizability: 21.951807 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-185 °C/25 mmHg(lit.); 184-185°C/25mm
• Flash Point: 113 °C; 235.4 °F; 88°C(190°F)
• Density: 1.112 g/mL at 25 °C(lit.); 1.12
• Refractive Index: 1.5430; n20/D 1.543(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-37/38-41-43-51/53; 36/37/38
• Safety Statements: 23-26-36/37/39-57; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H315-H317-H335-H318-H411-H401; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 92%; 94%; 95+%; 98%
• Grade: technical grade
• Linear Formula: C6H5COCH=CHCO2C2H5

DETAILS

Sigma Aldrich - 260614

Packaging
50 mL in glass bottle