4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate

• ChemBase ID: 9342
• Molecular Formular: C14H9F17O3
• Molecular Mass: 548.1923144
• Monoisotopic Mass: 548.02802389
• SMILES: C(C(C(C(C(C(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C14H9F17O3/c1-2-6(33)34-4-5(32)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2,5,32H,1,3-4H2
• InChIKey: DAEIFBGPFDVHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate
• Synonyms: 3-(Perfluorooctyl)-2-hydroxypropyl acrylate 97%; 3-(Perfluorooctyl)-2-hydroxypropyl acrylate; 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl acrylate; 3-全氟辛基2-丙烯酸羟丙酯

Database IDs

• CAS Number: 76962-34-0
• MDL Number: MFCD00236107
• PubChem SID: 160972649; 24871013
• PubChem CID: 2776307

CALCULATED PROPERTIES

• Molar Refractivity: 70.6009 cm^3
• Polarizability: 27.317795 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 14.232143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.411738
• LogD (pH = 7.4): 6.411738
• Log P: 6.411738

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.)
• Flash Point: 113 °C; 235 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• TSCA Listed: false
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%; 97%
• Contains: 0.01% 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHCO2CH2CH(OH)CH2(CF2)7CF3

DETAILS

Apollo Scientific Ltd - PC6169

Isomeric mixture