(3E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 53035
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C(C(=O)/C=C/OCC)(F)(F)F
• Canonical SMILES: CCO/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
• InChIKey: YKYIFUROKBDHCY-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one; 4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: (3E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one; 4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• Synonyms: (E)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one; ETFBO; 4-Ethoxy-1,1,1-trifluorobut-3-en-2-one; 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one; 4-Ethoxy-1,1,1-trifluorobut-3-en-2-one, tech; 4-乙氧基-1,1,1-三氟-3-丁烯-2-酮

Database IDs

• CAS Number: 17129-06-5
• EC Number: 475-900-3
• MDL Number: MFCD00192131; MFCD08461613
• PubChem SID: 24865486; 162057798
• PubChem CID: 5709222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8741243
• LogD (pH = 7.4): 1.8741243
• Log P: 1.8741243
• Molar Refractivity: 33.3302 cm^3
• Polarizability: 11.940268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C
• Boiling Point: 159°C; 51-53 °C/12 mmHg(lit.); 51-53°C/12mm; 51-53°C@12mmHg
• Flash Point: 125.6 °F; 52 °C; 52°C; 52°C(126°F)
• Density: 1.18 g/mL at 25 °C(lit.); 1.180; 1.215
• Refractive Index: 1.406; n20/D 1.406(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Keep Cold; IRRITANT, FLAMMABLE; Moisture Sensitive
• European Hazard Symbols: Highly toxic (T+); Harmful (Xn)
• UN Number: 1224; UN3384
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; I
• Risk Statements: 10-22-26-36/38-43-48/23-52/53; 10-40
• Safety Statements: 26-28-36/37-45-61; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H351; H330-H302-H315-H319-H317-H372-H226-H402-H412
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P304+P340-P309-P310; P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 94%, stab.; 95%; 95+%
• Grade: technical grade
• Contains: 0.5% BHT as stabilizer
• Linear Formula: C2H5OCH=CHCOCF3

DETAILS

Sigma Aldrich - 407771

Packaging
5 g in glass bottle