methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

• ChemBase ID: 9481
• Molecular Formular: C9H3F15O2
• Molecular Mass: 428.094968
• Monoisotopic Mass: 427.98935264
• SMILES: O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC
• Canonical SMILES: COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
• InChIKey: XOCNYZFAMHDXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• Synonyms: Methyl perfluorooctanoate; Methyl perfluorooctanoate; Methyl pentadecafluorooctanotate; Perfluorooctanoic acid methyl ester; Methyl pentadecafluorooctanoate; Methyl perfluorocaprylate; Methyl perfluorooctanoate 98%; 十五氟辛酸甲酯; 全氟辛酸甲酯

Database IDs

• CAS Number: 376-27-2
• EC Number: 206-808-1
• MDL Number: MFCD00039244
• Beilstein Number: 1809817
• PubChem SID: 24865377; 160972788
• PubChem CID: 67824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2587333
• LogD (pH = 7.4): 5.2587333
• Log P: 5.2587333
• Molar Refractivity: 46.431 cm^3
• Polarizability: 18.44746 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 158-159°C; 158-160°C; 159-160 °C(lit.); 159-160°C
• Flash Point: 150 °F; 65°C; 65°C(149°F); 66 °C
• Density: 1.684; 1.786; 1.786 g/mL at 25 °C(lit.)
• Refractive Index: 1.305; 1.3050; n20/D 1.305(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: true; 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3(CF2)6CO2CH3

DETAILS

Sigma Aldrich - 406457

Packaging
5 mL in glass bottle