3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylprop-2-enoate

• ChemBase ID: 98638
• Molecular Formular: C10H9F9O2
• Molecular Mass: 332.1628888
• Monoisotopic Mass: 332.04588351
• SMILES: O(C(=O)C(=C)C)CCC(C(F)(C(F)(F)C(F)(F)F)F)(F)F
• Canonical SMILES: O=C(C(=C)C)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h1,3-4H2,2H3
• InChIKey: TYNRPOFACABVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylprop-2-enoate
• Synonyms: 3,3,4,4,5,5,6,6,6,-Nonafluorohexyl methacrylate; 2-(Nonafluorobutyl)ethyl methacrylate; 1H,1H,2H,2H-Perfluorohexyl methacrylate 97%; 2-(全氟丁基)乙基甲基丙烯酸酯

Database IDs

• CAS Number: 1799-84-4
• EC Number: 217-287-5
• MDL Number: MFCD00236094
• PubChem SID: 162085026
• PubChem CID: 74534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6350527
• LogD (pH = 7.4): 4.6350527
• Log P: 4.6350527
• Molar Refractivity: 50.3235 cm^3
• Polarizability: 19.055462 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C/5 mmHg(lit.); 60-62°C/5mm
• Flash Point: 175 °F; 79 °C
• Density: 1.402; 1.402 g/mL at 25 °C(lit.)
• Refractive Index: 1.353; n20/D 1.352(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

Product Information

• Purity: 97%
• Contains: 0.01% 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2(CF2)3CF3