ethyl (2E)-4-oxobut-2-enoate

• ChemBase ID: 180553
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C(=O)(/C=C/C=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/C=O
• InChI: InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
• InChIKey: SDGAEBKMHIPSAC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-4-oxobut-2-enoate
• IUPAC Traditional name: ethyl (2E)-4-oxobut-2-enoate
• Synonyms: Ethyl trans-4-oxo-2-butenoate; Ethyl 3-formylacrylate; Ethyl fumaraldehydate; Ethyl trans-4-oxo-2-butenoate; (E)-Ethyl 4-oxobut-2-enoate; 反式-4-氧基-2-丁烯酸乙酯

Database IDs

• CAS Number: 2960-66-9
• EC Number: 000-000-0
• MDL Number: MFCD00236170
• Beilstein Number: 8762336
• PubChem SID: 164236463
• PubChem CID: 7019541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53650475
• LogD (pH = 7.4): 0.53650475
• Log P: 0.53650475
• Molar Refractivity: 33.1993 cm^3
• Polarizability: 12.425715 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -9°C
• Boiling Point: 184-188°C
• Flash Point: 68°C(154°F)
• Density: 1.063
• Refractive Index: 1.4550

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 25-34-43
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H300-H317-H314-H318-H227
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95+%; 96%