1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one

• ChemBase ID: 99163
• Molecular Formular: C8H8F6O
• Molecular Mass: 234.1389392
• Monoisotopic Mass: 234.0479342
• SMILES: FC(CC(=O)/C=C(/CC(F)(F)F)\C)(F)F
• Canonical SMILES: C/C(=C\C(=O)CC(F)(F)F)/CC(F)(F)F
• InChI: InChI=1S/C8H8F6O/c1-5(3-7(9,10)11)2-6(15)4-8(12,13)14/h2H,3-4H2,1H3
• InChIKey: WJDQWIRUUMDSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one
• IUPAC Traditional name: 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one
• Synonyms: 1,1,1,7,7,7-Hexafluoro-5-methylhept-4-en-3-one; 1,5-Di(trifluoromethyl)-4-methylpent-3-en-2-one

Database IDs

• PubChem SID: 162105280
• PubChem CID: 45075665

CALCULATED PROPERTIES

• Acid pKa: 4.380005
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0429487
• LogD (pH = 7.4): 0.33235055
• Log P: 3.1922622
• Molar Refractivity: 41.7417 cm^3
• Polarizability: 14.6436405 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC6652

Mixture of cis/trans isomers