2,2,2-trifluoroethyl dodecanoate

• ChemBase ID: 156276
• Molecular Formular: C14H25F3O2
• Molecular Mass: 282.3423096
• Monoisotopic Mass: 282.1806647
• SMILES: CCCCCCCCCCCC(=O)OCC(F)(F)F
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(F)(F)F
• InChI: InChI=1S/C14H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-13(18)19-12-14(15,16)17/h2-12H2,1H3
• InChIKey: PPTDZDMCCJUALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl dodecanoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl dodecanoate
• Synonyms: 2,2,2-Trifluoroethyl laurate

Database IDs

• CAS Number: 70253-78-0
• MDL Number: MFCD00142745
• Beilstein Number: 3609261
• PubChem SID: 24874832; 162250414
• PubChem CID: 4149209

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5792985
• LogD (pH = 7.4): 5.5792985
• Log P: 5.5792985
• Molar Refractivity: 68.8988 cm^3
• Polarizability: 26.54051 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 0.999 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.403

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Grade: purum
• Linear Formula: CH3(CH2)10COOCH2CF3

DETAILS

Sigma Aldrich - 61723

Other Notes
Acyl donor used in anhydrous, enzyme-catalyzed, enantioselective acylations of alcohols1,2,3