1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene

• ChemBase ID: 6439
• Molecular Formular: C6F12
• Molecular Mass: 300.0450384
• Monoisotopic Mass: 299.98083864
• SMILES: C(=C(\C(C(F)(F)F)(F)C(F)(F)F)/F)(/C(F)(F)F)\F
• Canonical SMILES: F/C(=C(\C(C(F)(F)F)(C(F)(F)F)F)/F)/C(F)(F)F
• InChI: InChI=1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/b2-1+
• InChIKey: SAPOZTRFWJZUFT-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene; (2E)-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene
• IUPAC Traditional name: 1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene; (2E)-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene
• Synonyms: Nonafluoro-4-(trifluoromethyl)pent-2-ene; Perfluoro(4-methylpent-2-ene); Dodecafluoro(4-methyl-2-pentene); Perfluoro(4-methyl-2-pentene), [(E):(Z) 9:1]; 全氟(4-甲基-2-戊烯), [(E):(Z) 9:1]

Database IDs

• CAS Number: 2070-70-4
• MDL Number: MFCD00153253
• PubChem SID: 160969746
• PubChem CID: 2776241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2993956
• LogD (pH = 7.4): 3.2993956
• Log P: 3.2993956
• Molar Refractivity: 33.0535 cm^3
• Polarizability: 11.834584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49°C
• Flash Point: none°C
• Density: 1.5873
• Refractive Index: <1.3000

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 90%; 90+%, cont 5-10% perfluoro(2-methyl-2-pentene)

DETAILS

Apollo Scientific Ltd - PC6122R

Contains 5-10% Perfluoro(2-methylpent-2-ene)