3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane

• ChemBase ID: 12165
• Molecular Formular: C9H5F15O
• Molecular Mass: 414.111448
• Monoisotopic Mass: 414.01008808
• SMILES: C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)OCC)(C(F)(F)F)F)(F)(F)F
• Canonical SMILES: CCOC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(C(F)(F)F)F)F
• InChI: InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3
• InChIKey: HHBBIOLEJRWIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane
• IUPAC Traditional name: 3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane
• Synonyms: 2-(Trifluoromethyl)-3-ethoxydodecafluorohexane; 3-Ethoxyperfluoro(2-methylhexane); 2-(Trifluoromethyl)-3-ethoxydodecafluorohexane 99%

Database IDs

• CAS Number: 297730-93-9
• MDL Number: MFCD04038367
• PubChem SID: 160975472
• PubChem CID: 2782436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.562871
• LogD (pH = 7.4): 5.562871
• Log P: 5.562871
• Molar Refractivity: 47.364 cm^3
• Polarizability: 18.126947 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -100°C
• Boiling Point: 130°C
• Density: 1.61

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: true

Product Information

• Purity: 99%