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

• ChemBase ID: 9119
• Molecular Formular: C9H7F9O2
• Molecular Mass: 318.1363088
• Monoisotopic Mass: 318.03023344
• SMILES: O=C(C=C)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H7F9O2/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2
• InChIKey: GYUPEJSTJSFVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl prop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl prop-2-enoate
• Synonyms: 2-(Perfluorobutyl)ethyl acrylate; 2-(Perfluorobut-1-yl)ethyl acrylate; 3,3,4,4,5,5,6,6,6-Nonafluorohex-1-yl prop-2-enoate; TEAc-4; 1H,1H,2H,2H-Perfluorohexyl acrylate 97%

Database IDs

• CAS Number: 52591-27-2
• MDL Number: MFCD00236104
• PubChem SID: 160972426
• PubChem CID: 104247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.239502
• LogD (pH = 7.4): 4.239502
• Log P: 4.239502
• Molar Refractivity: 45.9664 cm^3
• Polarizability: 17.377161 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -68°C
• Boiling Point: 160°C
• Flash Point: 52°C
• Density: 1.44; 1.440
• Refractive Index: 1.3395; 1.340

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%