1,1,1,3,4,4,4-heptafluoro-3-(trifluoromethyl)butan-2-one

• ChemBase ID: 93539
• Molecular Formular: C5F10O
• Molecular Mass: 266.036932
• Monoisotopic Mass: 265.97894682
• SMILES: O=C(C(F)(F)F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F
• InChI: InChI=1S/C5F10O/c6-2(4(10,11)12,5(13,14)15)1(16)3(7,8)9
• InChIKey: ABQIAHFCJGVSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,4,4,4-heptafluoro-3-(trifluoromethyl)butan-2-one
• IUPAC Traditional name: 1,1,1,3,4,4,4-heptafluoro-3-(trifluoromethyl)butan-2-one
• Synonyms: 1,1,1,3,4,4,4-Heptafluoro-3-(trifluoromethyl)butan-2-one; Decafluoro(3-methylbutan-2-one); Perfluoro(3-methylbutan-2-one) 98%

Database IDs

• CAS Number: 756-12-7
• MDL Number: MFCD07784237
• PubChem SID: 162080224
• PubChem CID: 14175377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5105588
• LogD (pH = 7.4): 3.5105588
• Log P: 3.5105588
• Molar Refractivity: 27.8253 cm^3
• Polarizability: 10.492813 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 21-22°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC0985

Cylinder - 1/4" NPT connection