3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl prop-2-enoate

• ChemBase ID: 98686
• Molecular Formular: C15H7F21O2
• Molecular Mass: 618.1813472
• Monoisotopic Mass: 618.01107208
• SMILES: O(C(=O)C=C)CCC(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)F
• Canonical SMILES: C=CC(=O)OCCC(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)F
• InChI: InChI=1S/C15H7F21O2/c1-2-5(37)38-4-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h2H,1,3-4H2
• InChIKey: FIAHOPQKBBASOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl prop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl prop-2-enoate
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecyl acrylate; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl prop-2-enoate; 1H,1H,2H,2H-Perfluorododecyl acrylate; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-二十一氟十二烷醇丙烯酸酯

Database IDs

• CAS Number: 17741-60-5
• EC Number: 241-732-2
• MDL Number: MFCD00236108
• PubChem SID: 162085071; 24870993
• PubChem CID: 87274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.443358
• LogD (pH = 7.4): 8.443358
• Log P: 8.443358
• Molar Refractivity: 73.9744 cm^3
• Polarizability: 28.705973 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 48-53 °C(lit.); 48-53°C
• Boiling Point: 122 °C/4 mmHg(lit.); 122°C/4mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.32; 1.32 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 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: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Contains: 100 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CH2(CF2)9CF3

DETAILS

Sigma Aldrich - 474355

Packaging
5 g in glass bottle