2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl prop-2-enoate

• ChemBase ID: 6750
• Molecular Formular: C14H6F20O2
• Molecular Mass: 586.164304
• Monoisotopic Mass: 586.00484383
• SMILES: C(C(C(C(C(C(C(C(C(C(COC(=O)C=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H6F20O2/c1-2-4(35)36-3-6(17,18)8(21,22)10(25,26)12(29,30)14(33,34)13(31,32)11(27,28)9(23,24)7(19,20)5(15)16/h2,5H,1,3H2
• InChIKey: ASJLMYWCUSHRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl prop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl prop-2-enoate
• Synonyms: 1H,1H,11H-Eicosafluoroundecyl acrylate; Acrylic acid 1H,1H,11H-perfluoroundecyl ester; 1H,1H,11H-Eicosafluoroundecyl acrylate; 1H,1H,11H-Perfluoroundecyl acrylate; 1H,1H,11H-Perfluoroundecyl acrylate 92%; 1H,1H,11H-全氟十一烷基丙烯酸酯

Database IDs

• CAS Number: 4998-38-3
• EC Number: 225-659-3
• MDL Number: MFCD00042112
• PubChem SID: 160970057
• PubChem CID: 2776419

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6842947
• LogD (pH = 7.4): 7.6842947
• Log P: 7.6842947
• Molar Refractivity: 68.6329 cm^3
• Polarizability: 26.943449 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-45°C; 44-53°C
• Boiling Point: 115°C/1mm; 115°C/1mm

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 92%; tech. 85%, stab. with ca 50ppm 4-methoxyphenol

DETAILS

Apollo Scientific Ltd - PC3154

Inhibited with 50ppm MEHQ