4,4,4-trifluorobutyl hexanoate

• ChemBase ID: 98987
• Molecular Formular: C10H17F3O2
• Molecular Mass: 226.2359896
• Monoisotopic Mass: 226.11806444
• SMILES: FC(F)(F)CCCOC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OCCCC(F)(F)F
• InChI: InChI=1S/C10H17F3O2/c1-2-3-4-6-9(14)15-8-5-7-10(11,12)13/h2-8H2,1H3
• InChIKey: BMMXYUIMFXZJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutyl hexanoate
• IUPAC Traditional name: 4,4,4-trifluorobutyl hexanoate
• Synonyms: 4,4,4-Trifluorobutyl hexanoate 95+%

Database IDs

• CAS Number: 885276-36-8
• PubChem SID: 162085292
• PubChem CID: 45075683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4708507
• LogD (pH = 7.4): 3.4708507
• Log P: 3.4708507
• Molar Refractivity: 50.4996 cm^3
• Polarizability: 19.310688 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant