2-(1-butoxyethoxy)-1,1,1-trifluoroethane

• ChemBase ID: 94120
• Molecular Formular: C8H15F3O2
• Molecular Mass: 200.1987096
• Monoisotopic Mass: 200.10241438
• SMILES: O(CC(F)(F)F)C(OCCCC)C
• Canonical SMILES: CCCCOC(OCC(F)(F)F)C
• InChI: InChI=1S/C8H15F3O2/c1-3-4-5-12-7(2)13-6-8(9,10)11/h7H,3-6H2,1-2H3
• InChIKey: DIKMXGDAKSQQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-butoxyethoxy)-1,1,1-trifluoroethane
• IUPAC Traditional name: 2-(1-butoxyethoxy)-1,1,1-trifluoroethane
• Synonyms: 1-Butoxy-1-(2,2,2-trifluoroethoxy)ethane; Acetaldehyde butyl 2,2,2-trifluoroethyl acetal 95%

Database IDs

• CAS Number: 2925-42-0
• MDL Number: MFCD03094109
• PubChem SID: 162080775
• PubChem CID: 2773456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.696203
• LogD (pH = 7.4): 2.696203
• Log P: 2.696203
• Molar Refractivity: 43.0315 cm^3
• Polarizability: 16.315844 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143.2-143.3°C/751mm
• Refractive Index: 1.3624

Safety Information

• Storage Warning: Flammable