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

• ChemBase ID: 7254
• Molecular Formular: C13H7F17O2
• Molecular Mass: 518.1663344
• Monoisotopic Mass: 518.0174592
• SMILES: FC(C(C(C(C(C(C(C(CCOC(=O)C=C)(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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H7F17O2/c1-2-5(31)32-4-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1,3-4H2
• InChIKey: QUKRIOLKOHUUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl prop-2-enoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl prop-2-enoate
• Synonyms: Acrylic acid 1H,1H,2H,2H-perfluorodecyl ester; 1H,1H,2H,2H-Heptadecafluorodecyl acrylate; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl acrylate; 1H,1H,2H,2H-Heptadecafluorodecyl acrylate; 1H,1H,2H,2H-Perfluorodecyl acrylate; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl acrylate; 1H,1H,2H,2H-Perfluorodecyl acrylate; 1H,1H,2H,2H-全氟癸基 丙烯酸酯; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七癸(氟)丙烯酸酯; 1H,1H,2H,2H-十七氟癸烷丙烯酰酯; 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七癸(氟)丙烯酸酯; 1H,1H,2H,2H-全氟癸基丙烯酸酯

Database IDs

• CAS Number: 27905-45-9
• EC Number: 248-722-7
• MDL Number: MFCD00042306
• Beilstein Number: 5173337
• PubChem SID: 24890161; 160970561; 24871014
• PubChem CID: 119747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0420732
• LogD (pH = 7.4): 7.0420732
• Log P: 7.0420732
• Molar Refractivity: 64.6384 cm^3
• Polarizability: 24.906982 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -3°C
• Boiling Point: 89-90°C/4mm; 90 °C/4 mmHg(lit.); 90°C/4mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.596; 1.637; 1.637 g/mL at 25 °C(lit.)
• Refractive Index: 1.3370; n20/D 1.337; n20/D 1.337(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (GC); 96%, stab. with 100ppm 4-methoxyphenol; 97%; 98%
• Grade: technical
• Contains: 100 ppm tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CH2(CF2)7CF3

DETAILS

Sigma Aldrich - 474487

Packaging
5, 25 mL in glass bottle