3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl 2-methylprop-2-enoate

• ChemBase ID: 98773
• Molecular Formular: C11H9F11O2
• Molecular Mass: 382.1703952
• Monoisotopic Mass: 382.04268995
• SMILES: O(CCC(C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(F)F)C(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OCCC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• InChI: InChI=1S/C11H9F11O2/c1-5(2)6(23)24-4-3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h1,3-4H2,2H3
• InChIKey: JTEKNLSWXJADLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl 2-methylprop-2-enoate
• Synonyms: 3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hex-1-yl 2-methylprop-2-enoate; 1H,1H,2H,2H-Perfluoro(5-methylhex-1-yl) methacrylate 97%; 3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl methacrylate; 3,3,4,4,5,6,6,6-八氟-5-(三氟甲基)己基甲基丙烯酸酯

Database IDs

• CAS Number: 65195-44-0
• MDL Number: MFCD00236096
• PubChem SID: 162085139; 24870975
• PubChem CID: 2776195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.074032
• LogD (pH = 7.4): 5.074032
• Log P: 5.074032
• Molar Refractivity: 55.2656 cm^3
• Polarizability: 20.910004 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 199 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.481 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.354(lit.)

Safety Information

• Storage Warning: Flammable/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2CF2CF2CF(CF3)2

DETAILS

Sigma Aldrich - 474258

Packaging
5 g in glass bottle