4-butoxy-1,1,1-trifluorohex-3-en-2-one

• ChemBase ID: 93649
• Molecular Formular: C10H15F3O2
• Molecular Mass: 224.2201096
• Monoisotopic Mass: 224.10241438
• SMILES: FC(F)(F)C(=O)/C=C(\CC)/OCCCC
• Canonical SMILES: CCCCO/C(=C/C(=O)C(F)(F)F)/CC
• InChI: InChI=1S/C10H15F3O2/c1-3-5-6-15-8(4-2)7-9(14)10(11,12)13/h7H,3-6H2,1-2H3
• InChIKey: CQCDHDOIRRIQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-1,1,1-trifluorohex-3-en-2-one
• IUPAC Traditional name: 4-butoxy-1,1,1-trifluorohex-3-en-2-one
• Synonyms: 4-Butoxy-1,1,1-trifluorohex-3-en-2-one

Database IDs

• MDL Number: MFCD09763677
• PubChem SID: 162080334
• PubChem CID: 71299603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.436077
• LogD (pH = 7.4): 3.436077
• Log P: 3.436077
• Molar Refractivity: 52.7983 cm^3
• Polarizability: 19.056974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/4-6mm

Safety Information

• Storage Warning: Irritant