2,2,3,3,4,4,4-heptafluorobutyl acetate

• ChemBase ID: 9758
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: C(=O)(C)OCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)OCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O2/c1-3(14)15-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3
• InChIKey: JJRRHZPKVSFERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluorobutyl acetate
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluorobutyl acetate
• Synonyms: 1H,1H-Heptafluorobutyl acetate; 1H,1H-Heptafluorobutyl acetate 97%

Database IDs

• CAS Number: 1559-07-5
• MDL Number: MFCD01070838
• PubChem SID: 160973065
• PubChem CID: 2774881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.27893
• LogD (pH = 7.4): 2.27893
• Log P: 2.27893
• Molar Refractivity: 32.1989 cm^3
• Polarizability: 12.445903 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/735mm
• Density: 1.435
• Refractive Index: 1.311; 1.3110

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%