(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 43148
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C(C(=O)/C=C/OCCCC)(F)(F)F
• Canonical SMILES: CCCCO/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3/b6-4+
• InChIKey: JMCLSTURONLRIB-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: (3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-Butoxy-1,1,1-trifluoro-3-buten-2-one

Database IDs

• CAS Number: 109317-78-4
• MDL Number: MFCD09259041
• PubChem SID: 162047911
• PubChem CID: 5709626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8412154
• LogD (pH = 7.4): 2.8412154
• Log P: 2.8412154
• Molar Refractivity: 42.4552 cm^3
• Polarizability: 15.47733 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%