(3E)-1,1,1-trifluoro-4-methoxypent-3-en-2-one

• ChemBase ID: 41822
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C(=C(\OC)/C)/C(=O)C(F)(F)F
• Canonical SMILES: CO/C(=C/C(=O)C(F)(F)F)/C
• InChI: InChI=1S/C6H7F3O2/c1-4(11-2)3-5(10)6(7,8)9/h3H,1-2H3/b4-3+
• InChIKey: XJNIYNVIHHABIV-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1,1,1-trifluoro-4-methoxypent-3-en-2-one; 1,1,1-trifluoro-4-methoxypent-3-en-2-one
• IUPAC Traditional name: (3E)-1,1,1-trifluoro-4-methoxypent-3-en-2-one; 1,1,1-trifluoro-4-methoxypent-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-4-methoxy-3-penten-2-one; 4-Methoxy-1,1,1-trifluoropent-3-en-2-one

Database IDs

• CAS Number: 102145-82-4
• MDL Number: MFCD00173110
• PubChem SID: 162046585
• PubChem CID: 5709642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5896558
• LogD (pH = 7.4): 1.5896558
• Log P: 1.5896558
• Molar Refractivity: 34.4007 cm^3
• Polarizability: 11.940268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41 °C @ 9mm Hg; 41°C/9mm

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%